4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid

C15H22N2O3 — CID 79203169

IUPAC4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid
SMILESCNCC(C)C(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C15H22N2O3/c1-11(10-16-2)15(20)17-13(8-9-14(18)19)12-6-4-3-5-7-12/h3-7,11,13,16H,8-10H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyWBDOACDPRYMENH-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.56
Rot. Bonds8

About 4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid

4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid (PubChem CID 79203169) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid
PubChem CID79203169
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid
SMILESCNCC(C)C(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C15H22N2O3/c1-11(10-16-2)15(20)17-13(8-9-14(18)19)12-6-4-3-5-7-12/h3-7,11,13,16H,8-10H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyWBDOACDPRYMENH-UHFFFAOYSA-N
XLogP1.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methylbutanoylamino)-4-phenylbutanoic acid
CID 60825193
N-(1,3-diphenylpropyl)-2-methyl-3-(methylamino)propanamide
CID 119737624
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid
CID 120686341
N-(3,3-dimethyl-1-phenylbutyl)-2-methyl-3-(methylamino)propanamide
CID 79196257
N-(3,3-dimethyl-1-phenylbutyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119724674
4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid
CID 120686336
4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 119201306
2-methyl-3-(methylamino)-N-(1-phenylethyl)propanamide;hydrochloride
CID 119669709
4-[(2-amino-3-methylpentanoyl)amino]-4-phenylbutanoic acid
CID 61162447
(2S)-N-[(1R)-2-(2-chlorophenyl)-1-phenylethyl]-2-methyl-3-(methylamino)propanamide
CID 99815635
4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 119201158

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid (CID 79203169) is 4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid is CNCC(C)C(=O)NC(CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid?
The InChIKey is WBDOACDPRYMENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(10-16-2)15(20)17-13(8-9-14(18)19)12-6-4-3-5-7-12/h3-7,11,13,16H,8-10H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid?
4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 79203169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).