(2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid

C16H16N2O5S — CID 57113023

IUPAC(2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
SMILESC[C@]12C[C@@]1(C(=O)O)N1C(=O)[C@H](NC(=O)C(O)c3ccccc3)[C@@H]1S2
InChIInChI=1S/C16H16N2O5S/c1-15-7-16(15,14(22)23)18-12(21)9(13(18)24-15)17-11(20)10(19)8-5-3-2-4-6-8/h2-6,9-10,13,19H,7H2,1H3,(H,17,20)(H,22,23)/t9-,10?,13-,15-,16-/m0/s1
InChIKeyMMVZBKNYLVCNCQ-IBEQDZTKSA-N
MW348.38 g/mol
LogP0.11
Rot. Bonds4

About (2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid

(2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid (PubChem CID 57113023) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is (2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
PubChem CID57113023
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name(2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
SMILESC[C@]12C[C@@]1(C(=O)O)N1C(=O)[C@H](NC(=O)C(O)c3ccccc3)[C@@H]1S2
InChIInChI=1S/C16H16N2O5S/c1-15-7-16(15,14(22)23)18-12(21)9(13(18)24-15)17-11(20)10(19)8-5-3-2-4-6-8/h2-6,9-10,13,19H,7H2,1H3,(H,17,20)(H,22,23)/t9-,10?,13-,15-,16-/m0/s1
InChIKeyMMVZBKNYLVCNCQ-IBEQDZTKSA-N
XLogP0.11
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid with MolForge

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Related Compounds

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(6S)-7-(1-cyclopropylethoxycarbonylamino)-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
CID 54255470
(1R,4R,5R,8R)-4-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 15117624
N-(5,7-dimethyl-2-adamantyl)-2-hydroxy-2-phenylacetamide
CID 101098215
(2R,6R,7R)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
CID 57006535
N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-2-phenylacetamide
CID 70604260
(6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 18594532
N-(3-amino-2,2,4,4-tetramethylcyclobutyl)-2-hydroxy-2-phenylacetamide
CID 79711250
(6R)-3-(acetylsulfanylmethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-4-carboxylic acid
CID 88823327
(2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
CID 22841349
(2R,5R,6R)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 40540704
(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23566

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
The IUPAC name of (2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid (CID 57113023) is (2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
The canonical SMILES for (2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid is C[C@]12C[C@@]1(C(=O)O)N1C(=O)[C@H](NC(=O)C(O)c3ccccc3)[C@@H]1S2.
What is the InChIKey of (2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
The InChIKey is MMVZBKNYLVCNCQ-IBEQDZTKSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-15-7-16(15,14(22)23)18-12(21)9(13(18)24-15)17-11(20)10(19)8-5-3-2-4-6-8/h2-6,9-10,13,19H,7H2,1H3,(H,17,20)(H,22,23)/t9-,10?,13-,15-,16-/m0/s1.
What are the key properties of (2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
(2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid has a molecular weight of 348.38 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid is sourced from PubChem (CID 57113023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).