3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid

C13H18N2O3 — CID 61187279

IUPAC3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
SMILESCc1ccc(NC(=O)NC(C)CC(=O)O)c(C)c1
InChIInChI=1S/C13H18N2O3/c1-8-4-5-11(9(2)6-8)15-13(18)14-10(3)7-12(16)17/h4-6,10H,7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyXYVQQYGIDQWQIY-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.29
Rot. Bonds4

About 3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid

3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid (PubChem CID 61187279) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
PubChem CID61187279
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
SMILESCc1ccc(NC(=O)NC(C)CC(=O)O)c(C)c1
InChIInChI=1S/C13H18N2O3/c1-8-4-5-11(9(2)6-8)15-13(18)14-10(3)7-12(16)17/h4-6,10H,7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyXYVQQYGIDQWQIY-UHFFFAOYSA-N
XLogP2.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890301
3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid
CID 61194813
3-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196856
(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 945244
2-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
CID 61187462
(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194479
1-(2,4-dimethylphenyl)-3-[(1R)-1-phenylpropyl]urea
CID 40629630
methyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate
CID 3567135
1-(2,4-dimethylphenyl)-3-[(1R)-1-pyridin-4-ylethyl]urea
CID 40637085
3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid
CID 61199394
2-[butan-2-yl-[(2,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 61188375
N-(2,4-dimethylphenyl)-3-methylpentanamide
CID 54564506

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid (CID 61187279) is 3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid is Cc1ccc(NC(=O)NC(C)CC(=O)O)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid?
The InChIKey is XYVQQYGIDQWQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-4-5-11(9(2)6-8)15-13(18)14-10(3)7-12(16)17/h4-6,10H,7H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid?
3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid has a molecular weight of 250.30 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61187279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).