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

C17H18N2O6S — CID 70421999

IUPAC(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@H]2C(NC(=O)Cc3cccc(C(=O)O)c3)C(=O)N2C1C(=O)O
InChIInChI=1S/C17H18N2O6S/c1-17(2)12(16(24)25)19-13(21)11(14(19)26-17)18-10(20)7-8-4-3-5-9(6-8)15(22)23/h3-6,11-12,14H,7H2,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t11?,12?,14-/m0/s1
InChIKeyVDMWDDDYQSXYCX-YIZWMMSDSA-N
MW378.41 g/mol
LogP0.56
Rot. Bonds5

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

(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70421999) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is (5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70421999
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@H]2C(NC(=O)Cc3cccc(C(=O)O)c3)C(=O)N2C1C(=O)O
InChIInChI=1S/C17H18N2O6S/c1-17(2)12(16(24)25)19-13(21)11(14(19)26-17)18-10(20)7-8-4-3-5-9(6-8)15(22)23/h3-6,11-12,14H,7H2,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t11?,12?,14-/m0/s1
InChIKeyVDMWDDDYQSXYCX-YIZWMMSDSA-N
XLogP0.56
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-pyridin-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54333091
(2S,5R,6R)-3,3-dimethyl-6-[(2-naphthalen-1-ylacetyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797426
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
(2-oxopyrrolidin-1-yl)methyl (2S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10938933
(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70421889
2-oxopropyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 3730404
(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
(2S,5R,6R)-3,3-dimethyl-6-[[3-(4-methylbenzoyl)benzoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70691490
4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate
CID 58877506
(2S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59896310
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 165367095

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (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) is (5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-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]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@H]2C(NC(=O)Cc3cccc(C(=O)O)c3)C(=O)N2C1C(=O)O.
What is the InChIKey of (5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is VDMWDDDYQSXYCX-YIZWMMSDSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-17(2)12(16(24)25)19-13(21)11(14(19)26-17)18-10(20)7-8-4-3-5-9(6-8)15(22)23/h3-6,11-12,14H,7H2,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t11?,12?,14-/m0/s1.
What are the key properties of (5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 378.41 g/mol, XLogP of 0.56, 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]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70421999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).