(2R)-2-(2-chlorophenyl)-2-(3-methylsulfinylpropylcarbamoylamino)acetic acid

C13H17ClN2O4S — CID 107316149

IUPAC(2R)-2-(2-chlorophenyl)-2-(3-methylsulfinylpropylcarbamoylamino)acetic acid
SMILESCS(=O)CCCNC(=O)N[C@@H](C(=O)O)c1ccccc1Cl
InChIInChI=1S/C13H17ClN2O4S/c1-21(20)8-4-7-15-13(19)16-11(12(17)18)9-5-2-3-6-10(9)14/h2-3,5-6,11H,4,7-8H2,1H3,(H,17,18)(H2,15,16,19)/t11-,21?/m1/s1
InChIKeyRGKOSNJNKZDROV-ZIFPNCEFSA-N
MW332.81 g/mol
LogP1.53
Rot. Bonds7

About (2R)-2-(2-chlorophenyl)-2-(3-methylsulfinylpropylcarbamoylamino)acetic acid

(2R)-2-(2-chlorophenyl)-2-(3-methylsulfinylpropylcarbamoylamino)acetic acid (PubChem CID 107316149) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is (2R)-2-(2-chlorophenyl)-2-(3-methylsulfinylpropylcarbamoylamino)acetic acid.

Molecular Properties

Compound Name(2R)-2-(2-chlorophenyl)-2-(3-methylsulfinylpropylcarbamoylamino)acetic acid
PubChem CID107316149
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name(2R)-2-(2-chlorophenyl)-2-(3-methylsulfinylpropylcarbamoylamino)acetic acid
SMILESCS(=O)CCCNC(=O)N[C@@H](C(=O)O)c1ccccc1Cl
InChIInChI=1S/C13H17ClN2O4S/c1-21(20)8-4-7-15-13(19)16-11(12(17)18)9-5-2-3-6-10(9)14/h2-3,5-6,11H,4,7-8H2,1H3,(H,17,18)(H2,15,16,19)/t11-,21?/m1/s1
InChIKeyRGKOSNJNKZDROV-ZIFPNCEFSA-N
XLogP1.53
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2-chlorophenyl)-2-(4-methoxybutylcarbamoylamino)acetic acid
CID 107316037
(2R)-2-(2-chlorophenyl)-2-(2-cyclopropylethylcarbamoylamino)acetic acid
CID 107316086
(2R)-2-(2-chlorophenyl)-2-(2,2,2-trifluoroethylcarbamoylamino)acetic acid
CID 107314887
(2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 104902504
4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
CID 122015571
(2R)-2-(2-chlorophenyl)-2-(2-methylpentan-3-ylcarbamoylamino)acetic acid
CID 107316027
2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid
CID 82092999
(2R)-2-(but-3-en-2-ylcarbamoylamino)-2-(2-chlorophenyl)acetic acid
CID 107316144
(2R)-2-(2-chlorophenyl)-2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]acetic acid
CID 107316028
4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid
CID 122002394
(2R)-2-(2-chlorophenyl)-2-(methylamino)acetic acid
CID 51886753
(2R)-2-(2-chlorophenyl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid
CID 107316096

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-chlorophenyl)-2-(3-methylsulfinylpropylcarbamoylamino)acetic acid?
The IUPAC name of (2R)-2-(2-chlorophenyl)-2-(3-methylsulfinylpropylcarbamoylamino)acetic acid (CID 107316149) is (2R)-2-(2-chlorophenyl)-2-(3-methylsulfinylpropylcarbamoylamino)acetic acid.
What is the SMILES notation for (2R)-2-(2-chlorophenyl)-2-(3-methylsulfinylpropylcarbamoylamino)acetic acid?
The canonical SMILES for (2R)-2-(2-chlorophenyl)-2-(3-methylsulfinylpropylcarbamoylamino)acetic acid is CS(=O)CCCNC(=O)N[C@@H](C(=O)O)c1ccccc1Cl.
What is the InChIKey of (2R)-2-(2-chlorophenyl)-2-(3-methylsulfinylpropylcarbamoylamino)acetic acid?
The InChIKey is RGKOSNJNKZDROV-ZIFPNCEFSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-21(20)8-4-7-15-13(19)16-11(12(17)18)9-5-2-3-6-10(9)14/h2-3,5-6,11H,4,7-8H2,1H3,(H,17,18)(H2,15,16,19)/t11-,21?/m1/s1.
What are the key properties of (2R)-2-(2-chlorophenyl)-2-(3-methylsulfinylpropylcarbamoylamino)acetic acid?
(2R)-2-(2-chlorophenyl)-2-(3-methylsulfinylpropylcarbamoylamino)acetic acid has a molecular weight of 332.81 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-chlorophenyl)-2-(3-methylsulfinylpropylcarbamoylamino)acetic acid is sourced from PubChem (CID 107316149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).