2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid

C12H16N2O3 — CID 61190244

IUPAC2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid
SMILESCc1cccc(C)c1NC(=O)NC(C)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-7-5-4-6-8(2)10(7)14-12(17)13-9(3)11(15)16/h4-6,9H,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeySQSCQDOEYONXHI-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.90
Rot. Bonds3

About 2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid

2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid (PubChem CID 61190244) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid
PubChem CID61190244
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid
SMILESCc1cccc(C)c1NC(=O)NC(C)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-7-5-4-6-8(2)10(7)14-12(17)13-9(3)11(15)16/h4-6,9H,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeySQSCQDOEYONXHI-UHFFFAOYSA-N
XLogP1.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid
CID 28508457
(2R)-2-[(2,6-difluorophenyl)carbamoylamino]propanoic acid
CID 54991149
(2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic acid
CID 82819574
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467206
2-[(2-bromo-6-fluorophenyl)carbamoylamino]propanoic acid
CID 107601919
(2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid
CID 107799913
1-(3,3-difluorobutan-2-yl)-3-(2,6-dimethylphenyl)urea
CID 126818541
(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825937
(2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 107825731
(2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid
CID 54991355
(2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 28508827
(2R)-2-[(2-chloro-6-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757028

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of 2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid (CID 61190244) is 2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid is Cc1cccc(C)c1NC(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid?
The InChIKey is SQSCQDOEYONXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7-5-4-6-8(2)10(7)14-12(17)13-9(3)11(15)16/h4-6,9H,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid?
2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 61190244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).