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(2S,5R,6R)-6-{[(2R)-2-Amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | CAS No. 69-53-4

(2S,5R,6R)-6-{[(2R)-2-Amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Basic Information

Chemical_Structure_Of

CAS Number

69-53-4

Molecular Formula

C16H19N3O4S

Molecular Weight

349.41 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

208 °C (dec.)

Boiling Point

201.8°C (rough estimate)

Density

1.2794 (rough estimate)

Flash Point

367.4±31.5 °C

Solubility

NH4OH 1 M: 50 mg/mL, clear, colorless

Refractive Index

1.6320 (estimate)

Specific Rotation

D23 +287.9° (c = 1 in water)

SMILES

CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C

InChI

InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1

InChIKey

AVKUERGKIZMTKX-NJBDSQKTSA-N

LogP

0.3181000000000002

pKa

2.5 (COOH)(at 25℃)

Topological Polar Surface Area

112.73 Å²

Hydrogen Bond Donor/Acceptor

4 / 7

Complexity

562

Synonyms & References

English

MDL Number

MFCD00005175

Customs Code

2941109200

Related Compounds

(R)-tert-Butyl 3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate structure

(R)-tert-Butyl 3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate

CAS Number: 1022150-11-3

Molecular Formula: C27H30N6O3

2-Hydroxy-5-nitro-1H-isoindole-1,3(2H)-dione structure

2-Hydroxy-5-nitro-1H-isoindole-1,3(2H)-dione

CAS Number: 105969-98-0

Molecular Formula: C8H4N2O5

H-Glu(otbu)-nh2 hydrochloride structure

H-Glu(otbu)-nh2 hydrochloride

CAS Number: 108607-02-9

Molecular Formula: C9H19ClN2O3

[(3aS,5R,6S,6aS)-6-Hydroxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl](4-morpholinyl)methanone (non-preferred name) structure

[(3aS,5R,6S,6aS)-6-Hydroxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl](4-morpholinyl)methanone (non-preferred name)

CAS Number: 1103738-19-7

Molecular Formula: C12H19NO6

MYO-INOSITOL HEXAKIS(DIHYDROGEN PHOSPHATE), DODECASODIUM SALT HYDRATE structure

MYO-INOSITOL HEXAKIS(DIHYDROGEN PHOSPHATE), DODECASODIUM SALT HYDRATE

CAS Number: 123408-98-0

Molecular Formula: C6H8Na12O25P6

2-Methyl-2-propanyl (3S)-3-cyano-1-pyrrolidinecarboxylate structure

2-Methyl-2-propanyl (3S)-3-cyano-1-pyrrolidinecarboxylate

CAS Number: 132945-78-9

Molecular Formula: C10H16N2O2

(4-Chlorophenyl)(3,4-dihydroxyphenyl)methanone structure

(4-Chlorophenyl)(3,4-dihydroxyphenyl)methanone

CAS Number: 134612-84-3

Molecular Formula: C13H9ClO3

3-(4-Methyl-1-piperazinyl)aniline structure

3-(4-Methyl-1-piperazinyl)aniline

CAS Number: 148546-99-0

Molecular Formula: C11H17N3

(5R)-5-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-2(5H)-furanone structure

(5R)-5-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-2(5H)-furanone

CAS Number: 15042-01-0

Molecular Formula: C9H12O6

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Supplier Information

Hubei Rieno Pharmaceutical Technology Co., Ltd.

CAS Number: 69-53-4

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