(6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H16ClN3O5S — CID 70617977

IUPAC(6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O5S/c17-9-3-1-7(2-4-9)10(18)13(22)19-11-14(23)20-12(16(24)25)8(5-21)6-26-15(11)20/h1-4,10-11,15,21H,5-6,18H2,(H,19,22)(H,24,25)/t10?,11?,15-/m1/s1
InChIKeyJXUDHTPUBXQTDM-QKFMDRJYSA-N
MW397.84 g/mol
LogP0.07
Rot. Bonds5

About (6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70617977) has the molecular formula C16H16ClN3O5S and a molecular weight of 397.84 g/mol. Its IUPAC name is (6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70617977
Molecular FormulaC16H16ClN3O5S
Molecular Weight397.84 g/mol
Exact Mass397.05
IUPAC Name(6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O5S/c17-9-3-1-7(2-4-9)10(18)13(22)19-11-14(23)20-12(16(24)25)8(5-21)6-26-15(11)20/h1-4,10-11,15,21H,5-6,18H2,(H,19,22)(H,24,25)/t10?,11?,15-/m1/s1
InChIKeyJXUDHTPUBXQTDM-QKFMDRJYSA-N
XLogP0.07
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-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

(6R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70504347
(6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794064
(6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790832
(6S,7R)-7-[(2-amino-2-phenylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796693
(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22813341
bis((6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);dihydrate
CID 67382637
(6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-but-2-enyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54423370
(6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22791899
(6S,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-anilino-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22814441
(6S)-7-[[(2R)-2-amino-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54123928
(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-[(2-oxo-1-pyridinyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90678097
(7S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2729206

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70617977) is (6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)c1ccc(Cl)cc1.
What is the InChIKey of (6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is JXUDHTPUBXQTDM-QKFMDRJYSA-N. The full InChI is InChI=1S/C16H16ClN3O5S/c17-9-3-1-7(2-4-9)10(18)13(22)19-11-14(23)20-12(16(24)25)8(5-21)6-26-15(11)20/h1-4,10-11,15,21H,5-6,18H2,(H,19,22)(H,24,25)/t10?,11?,15-/m1/s1.
What are the key properties of (6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 397.84 g/mol, XLogP of 0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70617977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).