(2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid

C13H18N2O4 — CID 61181326

IUPAC(2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
SMILESCc1cc(C)c(NC(=O)N[C@@H](CO)C(=O)O)c(C)c1
InChIInChI=1S/C13H18N2O4/c1-7-4-8(2)11(9(3)5-7)15-13(19)14-10(6-16)12(17)18/h4-5,10,16H,6H2,1-3H3,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyQQCLXTDLZKYASK-JTQLQIEISA-N
MW266.30 g/mol
LogP1.18
Rot. Bonds4

About (2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid

(2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid (PubChem CID 61181326) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
PubChem CID61181326
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
SMILESCc1cc(C)c(NC(=O)N[C@@H](CO)C(=O)O)c(C)c1
InChIInChI=1S/C13H18N2O4/c1-7-4-8(2)11(9(3)5-7)15-13(19)14-10(6-16)12(17)18/h4-5,10,16H,6H2,1-3H3,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyQQCLXTDLZKYASK-JTQLQIEISA-N
XLogP1.18
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid
CID 61181835
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191039
(2R)-2-[(2-chloro-6-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757028
(2S)-3-hydroxy-2-[(5-methyl-3-pyridinyl)carbamoylamino]propanoic acid
CID 107265712
2-[(2,6-dibromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107601798
3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid
CID 82224458
(2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825458
(2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80756077
(2S)-2-[(4-fluoro-3-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 62813429
2-hydroxy-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 66167337
1-(2-chloro-4,6-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 95155199
(2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107593230

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid (CID 61181326) is (2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid is Cc1cc(C)c(NC(=O)N[C@@H](CO)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid?
The InChIKey is QQCLXTDLZKYASK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O4/c1-7-4-8(2)11(9(3)5-7)15-13(19)14-10(6-16)12(17)18/h4-5,10,16H,6H2,1-3H3,(H,17,18)(H2,14,15,19)/t10-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid?
(2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.18, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 61181326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).