(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H14ClN3O4S — CID 22813341

IUPAC(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12)c1ccccc1
InChIInChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9?,10?,14-/m0/s1
InChIKeyQYIYFLOTGYLRGG-FDZGAKKTSA-N
MW367.81 g/mol
LogP0.62
Rot. Bonds4

About (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22813341) has the molecular formula C15H14ClN3O4S and a molecular weight of 367.81 g/mol. Its IUPAC name is (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22813341
Molecular FormulaC15H14ClN3O4S
Molecular Weight367.81 g/mol
Exact Mass367.04
IUPAC Name(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12)c1ccccc1
InChIInChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9?,10?,14-/m0/s1
InChIKeyQYIYFLOTGYLRGG-FDZGAKKTSA-N
XLogP0.62
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

bis((6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);dihydrate
CID 67382637
(7S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2729206
(6R,7R)-7-[[(2R)-2-amino-2-(2,3,4,5,6-pentadeuteriophenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 46780201
acetic acid;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70301659
(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride
CID 23623935
sodium;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173040685
(6S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22802333
(6S,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796542
(6S,7R)-7-[(2-amino-2-phenylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796693
(6S,7R)-7-[[2-amino-2-(1-benzothiophen-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54064880
(6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70617977
(6S,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-anilino-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22814441

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22813341) is (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12)c1ccccc1.
What is the InChIKey of (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is QYIYFLOTGYLRGG-FDZGAKKTSA-N. The full InChI is InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9?,10?,14-/m0/s1.
What are the key properties of (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 367.81 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22813341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).