3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid

C13H18N2O3 — CID 61200119

IUPAC3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
SMILESCc1ccc(C)c(NC(=O)N(C)CCC(=O)O)c1
InChIInChI=1S/C13H18N2O3/c1-9-4-5-10(2)11(8-9)14-13(18)15(3)7-6-12(16)17/h4-5,8H,6-7H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyDJCKBYQXZMOEJX-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.24
Rot. Bonds4

About 3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid

3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 61200119) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
PubChem CID61200119
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
SMILESCc1ccc(C)c(NC(=O)N(C)CCC(=O)O)c1
InChIInChI=1S/C13H18N2O3/c1-9-4-5-10(2)11(8-9)14-13(18)15(3)7-6-12(16)17/h4-5,8H,6-7H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyDJCKBYQXZMOEJX-UHFFFAOYSA-N
XLogP2.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61195941
3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid
CID 66477759
4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 43329846
3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid
CID 122089234
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 107593206
3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid
CID 115378615
3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60834098
3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propylamino]propanoic acid
CID 82326667
3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid
CID 82326666
2-[cyclopropyl-[(2,5-dimethylphenyl)carbamoyl]amino]acetic acid
CID 54978482
3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61182598
3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 122094464

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid (CID 61200119) is 3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid is Cc1ccc(C)c(NC(=O)N(C)CCC(=O)O)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is DJCKBYQXZMOEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-4-5-10(2)11(8-9)14-13(18)15(3)7-6-12(16)17/h4-5,8H,6-7H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid?
3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 61200119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).