(2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid

C11H13ClN2O4 — CID 80756077

IUPAC(2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCc1ccc(NC(=O)N[C@H](CO)C(=O)O)c(Cl)c1
InChIInChI=1S/C11H13ClN2O4/c1-6-2-3-8(7(12)4-6)13-11(18)14-9(5-15)10(16)17/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,13,14,18)/t9-/m1/s1
InChIKeyWMYNFDXNWWDNII-SECBINFHSA-N
MW272.69 g/mol
LogP1.22
Rot. Bonds4

About (2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid

(2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 80756077) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is (2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
PubChem CID80756077
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name(2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCc1ccc(NC(=O)N[C@H](CO)C(=O)O)c(Cl)c1
InChIInChI=1S/C11H13ClN2O4/c1-6-2-3-8(7(12)4-6)13-11(18)14-9(5-15)10(16)17/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,13,14,18)/t9-/m1/s1
InChIKeyWMYNFDXNWWDNII-SECBINFHSA-N
XLogP1.22
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61195183
2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 61196684
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61183463
2-[(4-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 61195408
1-(2-chloro-4-methylphenyl)-3-ethylurea
CID 21161481
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191039
(2R)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005382
(2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107628559
2-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
CID 61187462
1-(2-chloro-4-methylphenyl)-3-(1-methoxypropan-2-yl)urea
CID 51074651
2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61181908
3-amino-N-(2-chloro-4-methylphenyl)-2-methylpropanamide
CID 62670664

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid (CID 80756077) is (2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid is Cc1ccc(NC(=O)N[C@H](CO)C(=O)O)c(Cl)c1.
What is the InChIKey of (2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is WMYNFDXNWWDNII-SECBINFHSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-6-2-3-8(7(12)4-6)13-11(18)14-9(5-15)10(16)17/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,13,14,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid?
(2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 272.69 g/mol, XLogP of 1.22, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80756077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).