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

C16H16N2O7S — CID 70422313

IUPAC(3S,5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCO[C@H]1S[C@H]2C(NC(=O)Cc3cccc(C(=O)O)c3)C(=O)N2C1C(=O)O
InChIInChI=1S/C16H16N2O7S/c1-25-16-11(15(23)24)18-12(20)10(13(18)26-16)17-9(19)6-7-3-2-4-8(5-7)14(21)22/h2-5,10-11,13,16H,6H2,1H3,(H,17,19)(H,21,22)(H,23,24)/t10?,11?,13-,16-/m0/s1
InChIKeyBGJRZFUYXZKYNT-IUNQETHBSA-N
MW380.38 g/mol
LogP-0.25
Rot. Bonds6

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

(3S,5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70422313) has the molecular formula C16H16N2O7S and a molecular weight of 380.38 g/mol. Its IUPAC name is (3S,5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70422313
Molecular FormulaC16H16N2O7S
Molecular Weight380.38 g/mol
Exact Mass380.07
IUPAC Name(3S,5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCO[C@H]1S[C@H]2C(NC(=O)Cc3cccc(C(=O)O)c3)C(=O)N2C1C(=O)O
InChIInChI=1S/C16H16N2O7S/c1-25-16-11(15(23)24)18-12(20)10(13(18)26-16)17-9(19)6-7-3-2-4-8(5-7)14(21)22/h2-5,10-11,13,16H,6H2,1H3,(H,17,19)(H,21,22)(H,23,24)/t10?,11?,13-,16-/m0/s1
InChIKeyBGJRZFUYXZKYNT-IUNQETHBSA-N
XLogP-0.25
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70421889
(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
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57265891
(6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 54020590
(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
methyl (5R)-3-(iodomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70610302
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
3-[[(2-methoxycyclopentyl)amino]methyl]benzoic acid
CID 103248532
benzhydryl (6R,7R)-4-acetyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 139625091
2-oxopropyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 3730404
3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 103239145
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (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) is (3S,5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (3S,5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (3S,5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CO[C@H]1S[C@H]2C(NC(=O)Cc3cccc(C(=O)O)c3)C(=O)N2C1C(=O)O.
What is the InChIKey of (3S,5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is BGJRZFUYXZKYNT-IUNQETHBSA-N. The full InChI is InChI=1S/C16H16N2O7S/c1-25-16-11(15(23)24)18-12(20)10(13(18)26-16)17-9(19)6-7-3-2-4-8(5-7)14(21)22/h2-5,10-11,13,16H,6H2,1H3,(H,17,19)(H,21,22)(H,23,24)/t10?,11?,13-,16-/m0/s1.
What are the key properties of (3S,5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(3S,5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 380.38 g/mol, XLogP of -0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70422313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).