(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid

C12H16N2O4 — CID 61191039

IUPAC(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCc1cc(C)cc(NC(=O)N[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-7-3-8(2)5-9(4-7)13-12(18)14-10(6-15)11(16)17/h3-5,10,15H,6H2,1-2H3,(H,16,17)(H2,13,14,18)/t10-/m0/s1
InChIKeyXAOSFCVTCBOGSC-JTQLQIEISA-N
MW252.27 g/mol
LogP0.87
Rot. Bonds4

About (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid

(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 61191039) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid
PubChem CID61191039
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCc1cc(C)cc(NC(=O)N[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-7-3-8(2)5-9(4-7)13-12(18)14-10(6-15)11(16)17/h3-5,10,15H,6H2,1-2H3,(H,16,17)(H2,13,14,18)/t10-/m0/s1
InChIKeyXAOSFCVTCBOGSC-JTQLQIEISA-N
XLogP0.87
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-hydroxy-2-[(5-methyl-3-pyridinyl)carbamoylamino]propanoic acid
CID 107265712
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61191038
(2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 61181326
(2S)-2-[(4-fluoro-3-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 62813429
(2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80756077
1-(3,5-dimethylphenyl)-3-propan-2-ylurea
CID 4054179
3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 61196687
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576611
3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 61184675
(2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107593230
(2S)-2-[(5-methyl-3-pyridinyl)carbamoylamino]butanoic acid
CID 107586158
(2R)-2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 107576251

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid (CID 61191039) is (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid is Cc1cc(C)cc(NC(=O)N[C@@H](CO)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is XAOSFCVTCBOGSC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7-3-8(2)5-9(4-7)13-12(18)14-10(6-15)11(16)17/h3-5,10,15H,6H2,1-2H3,(H,16,17)(H2,13,14,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid?
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61191039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).