4-(2-methylbutanoylamino)-4-phenylbutanoic acid

C15H21NO3 — CID 60825193

IUPAC4-(2-methylbutanoylamino)-4-phenylbutanoic acid
SMILESCCC(C)C(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-3-11(2)15(19)16-13(9-10-14(17)18)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyZPGIWAINANMAGV-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.75
Rot. Bonds7

About 4-(2-methylbutanoylamino)-4-phenylbutanoic acid

4-(2-methylbutanoylamino)-4-phenylbutanoic acid (PubChem CID 60825193) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-(2-methylbutanoylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-(2-methylbutanoylamino)-4-phenylbutanoic acid
PubChem CID60825193
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-(2-methylbutanoylamino)-4-phenylbutanoic acid
SMILESCCC(C)C(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-3-11(2)15(19)16-13(9-10-14(17)18)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyZPGIWAINANMAGV-UHFFFAOYSA-N
XLogP2.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid
CID 79203169
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid
CID 120686341
4-[(2-amino-3-methylpentanoyl)amino]-4-phenylbutanoic acid
CID 61162447
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
4-(butan-2-ylamino)-4-phenylbutanoic acid
CID 79694517
4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid
CID 107144822
4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid
CID 62680099
methyl (3R)-3-[[(2R)-2-methylbutanoyl]amino]-3-phenylpropanoate
CID 95271907
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
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-methylbutanoylamino)-4-phenylbutanoic acid?
The IUPAC name of 4-(2-methylbutanoylamino)-4-phenylbutanoic acid (CID 60825193) is 4-(2-methylbutanoylamino)-4-phenylbutanoic acid.
What is the SMILES notation for 4-(2-methylbutanoylamino)-4-phenylbutanoic acid?
The canonical SMILES for 4-(2-methylbutanoylamino)-4-phenylbutanoic acid is CCC(C)C(=O)NC(CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-(2-methylbutanoylamino)-4-phenylbutanoic acid?
The InChIKey is ZPGIWAINANMAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-11(2)15(19)16-13(9-10-14(17)18)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 4-(2-methylbutanoylamino)-4-phenylbutanoic acid?
4-(2-methylbutanoylamino)-4-phenylbutanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutanoylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 60825193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).