3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid

C16H22N2O4 — CID 119169850

IUPAC3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid
SMILESCCCNC(=O)c1cccc(C(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C16H22N2O4/c1-4-8-17-14(19)11-6-5-7-12(9-11)15(20)18-13(10(2)3)16(21)22/h5-7,9-10,13H,4,8H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyYFOORNWKIJFYCS-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.67
Rot. Bonds7

About 3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid

3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid (PubChem CID 119169850) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid
PubChem CID119169850
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid
SMILESCCCNC(=O)c1cccc(C(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C16H22N2O4/c1-4-8-17-14(19)11-6-5-7-12(9-11)15(20)18-13(10(2)3)16(21)22/h5-7,9-10,13H,4,8H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyYFOORNWKIJFYCS-UHFFFAOYSA-N
XLogP1.67
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid
CID 119220692
2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 60859011
3-N-(3-hydroxy-4-methylpentyl)-1-N-propylbenzene-1,3-dicarboxamide
CID 111461509
(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
CID 28831811
3-N-(1-amino-4-methylpentan-2-yl)-1-N-propylbenzene-1,3-dicarboxamide
CID 119585729
1-N-methyl-3-N-propylbenzene-1,3-dicarboxamide
CID 69320035
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
3-N-(2-aminoethyl)-1-N-propylbenzene-1,3-dicarboxamide
CID 119382339
3-N-(3-aminobutyl)-1-N-propylbenzene-1,3-dicarboxamide;hydrochloride
CID 119495246
2-phenyl-3-[[3-(propylcarbamoyl)benzoyl]amino]propanoic acid
CID 119254516
3-N-benzyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050299
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid (CID 119169850) is 3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid is CCCNC(=O)c1cccc(C(=O)NC(C(=O)O)C(C)C)c1.
What is the InChIKey of 3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid?
The InChIKey is YFOORNWKIJFYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-8-17-14(19)11-6-5-7-12(9-11)15(20)18-13(10(2)3)16(21)22/h5-7,9-10,13H,4,8H2,1-3H3,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid?
3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 119169850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).