(6S)-7-[2-[(4-hydroxyphenyl)methylsulfinyl]propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H22N6O6S3 — CID 22814268

IUPAC(6S)-7-[2-[(4-hydroxyphenyl)methylsulfinyl]propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)S(=O)Cc1ccc(O)cc1
InChIInChI=1S/C20H22N6O6S3/c1-10(35(32)9-11-3-5-13(27)6-4-11)16(28)21-14-17(29)26-15(19(30)31)12(7-33-18(14)26)8-34-20-22-23-24-25(20)2/h3-6,10,14,18,27H,7-9H2,1-2H3,(H,21,28)(H,30,31)/t10?,14?,18-,35?/m0/s1
InChIKeyVTZJZOARLBMKOC-NHFSOOOQSA-N
MW538.63 g/mol
LogP0.08
Rot. Bonds9

About (6S)-7-[2-[(4-hydroxyphenyl)methylsulfinyl]propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[2-[(4-hydroxyphenyl)methylsulfinyl]propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22814268) has the molecular formula C20H22N6O6S3 and a molecular weight of 538.63 g/mol. Its IUPAC name is (6S)-7-[2-[(4-hydroxyphenyl)methylsulfinyl]propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[2-[(4-hydroxyphenyl)methylsulfinyl]propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22814268
Molecular FormulaC20H22N6O6S3
Molecular Weight538.63 g/mol
Exact Mass538.08
IUPAC Name(6S)-7-[2-[(4-hydroxyphenyl)methylsulfinyl]propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)S(=O)Cc1ccc(O)cc1
InChIInChI=1S/C20H22N6O6S3/c1-10(35(32)9-11-3-5-13(27)6-4-11)16(28)21-14-17(29)26-15(19(30)31)12(7-33-18(14)26)8-34-20-22-23-24-25(20)2/h3-6,10,14,18,27H,7-9H2,1-2H3,(H,21,28)(H,30,31)/t10?,14?,18-,35?/m0/s1
InChIKeyVTZJZOARLBMKOC-NHFSOOOQSA-N
XLogP0.08
TPSA167.61 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (6S)-7-[2-[(4-hydroxyphenyl)methylsulfinyl]propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-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

(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22814242
(7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118410309
(6R)-7-[[2-[(2-hydroxybenzoyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70545073
(6R,7R)-7-acetamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12849600
(6S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22789893
(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-[[2-nitroso-2-(1,2-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54344598
sodium;(6R,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;acetate
CID 175430907
(7S)-7-[(2-methoxycarbothioyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54377047
(6R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70603228
(6R,7R)-7-[[(2R)-2-(4-hydroxyphenyl)-2-[(6-methyl-4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174933255
(6S,7R)-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51397054
(7S)-7-[[2-(methylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54017473

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[2-[(4-hydroxyphenyl)methylsulfinyl]propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[2-[(4-hydroxyphenyl)methylsulfinyl]propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22814268) is (6S)-7-[2-[(4-hydroxyphenyl)methylsulfinyl]propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[2-[(4-hydroxyphenyl)methylsulfinyl]propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[2-[(4-hydroxyphenyl)methylsulfinyl]propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)S(=O)Cc1ccc(O)cc1.
What is the InChIKey of (6S)-7-[2-[(4-hydroxyphenyl)methylsulfinyl]propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is VTZJZOARLBMKOC-NHFSOOOQSA-N. The full InChI is InChI=1S/C20H22N6O6S3/c1-10(35(32)9-11-3-5-13(27)6-4-11)16(28)21-14-17(29)26-15(19(30)31)12(7-33-18(14)26)8-34-20-22-23-24-25(20)2/h3-6,10,14,18,27H,7-9H2,1-2H3,(H,21,28)(H,30,31)/t10?,14?,18-,35?/m0/s1.
What are the key properties of (6S)-7-[2-[(4-hydroxyphenyl)methylsulfinyl]propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[2-[(4-hydroxyphenyl)methylsulfinyl]propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 538.63 g/mol, XLogP of 0.08, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[2-[(4-hydroxyphenyl)methylsulfinyl]propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22814268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).