(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C15H14N2O6S — CID 70421889

IUPAC(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(Cc1cccc(C(=O)O)c1)NC1C(=O)N2C(C(=O)O)CS[C@@H]12
InChIInChI=1S/C15H14N2O6S/c18-10(5-7-2-1-3-8(4-7)14(20)21)16-11-12(19)17-9(15(22)23)6-24-13(11)17/h1-4,9,11,13H,5-6H2,(H,16,18)(H,20,21)(H,22,23)/t9?,11?,13-/m0/s1
InChIKeyUCHWELHIFCQVAX-OCTTZUBCSA-N
MW350.35 g/mol
LogP-0.22
Rot. Bonds5

About (5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70421889) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is (5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70421889
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(Cc1cccc(C(=O)O)c1)NC1C(=O)N2C(C(=O)O)CS[C@@H]12
InChIInChI=1S/C15H14N2O6S/c18-10(5-7-2-1-3-8(4-7)14(20)21)16-11-12(19)17-9(15(22)23)6-24-13(11)17/h1-4,9,11,13H,5-6H2,(H,16,18)(H,20,21)(H,22,23)/t9?,11?,13-/m0/s1
InChIKeyUCHWELHIFCQVAX-OCTTZUBCSA-N
XLogP-0.22
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70421999
(3S,5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70422313
(6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 54020590
(2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 102211620
2,2,2-trichloroethyl (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54316830
(6R,7R)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 88632470
2,2,2-trichloroethyl (6S)-3-chloro-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54552865
2,2,2-trichloroethyl (6R)-8-oxo-3-(oxomethylidene)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 88836509
tert-butyl (6S)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54438082
benzhydryl (2R,3S,6S,7R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 93077278
methyl (6S)-3-iodo-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54467203
3-[2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid
CID 120552164

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70421889) is (5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is O=C(Cc1cccc(C(=O)O)c1)NC1C(=O)N2C(C(=O)O)CS[C@@H]12.
What is the InChIKey of (5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is UCHWELHIFCQVAX-OCTTZUBCSA-N. The full InChI is InChI=1S/C15H14N2O6S/c18-10(5-7-2-1-3-8(4-7)14(20)21)16-11-12(19)17-9(15(22)23)6-24-13(11)17/h1-4,9,11,13H,5-6H2,(H,16,18)(H,20,21)(H,22,23)/t9?,11?,13-/m0/s1.
What are the key properties of (5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 350.35 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70421889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).