4-(butan-2-ylamino)-4-phenylbutanoic acid

C14H21NO2 — CID 79694517

IUPAC4-(butan-2-ylamino)-4-phenylbutanoic acid
SMILESCCC(C)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H21NO2/c1-3-11(2)15-13(9-10-14(16)17)12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10H2,1-2H3,(H,16,17)
InChIKeyHYLHKWFHEATQCV-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.98
Rot. Bonds7

About 4-(butan-2-ylamino)-4-phenylbutanoic acid

4-(butan-2-ylamino)-4-phenylbutanoic acid (PubChem CID 79694517) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-(butan-2-ylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-(butan-2-ylamino)-4-phenylbutanoic acid
PubChem CID79694517
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-(butan-2-ylamino)-4-phenylbutanoic acid
SMILESCCC(C)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H21NO2/c1-3-11(2)15-13(9-10-14(16)17)12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10H2,1-2H3,(H,16,17)
InChIKeyHYLHKWFHEATQCV-UHFFFAOYSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pentanoic acid
CID 107862309
4-(2-methylbutanoylamino)-4-phenylbutanoic acid
CID 60825193
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
4-[(2-amino-3-methylpentanoyl)amino]-4-phenylbutanoic acid
CID 61162447
4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid
CID 62680099
N-butan-2-yl-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 43203953
4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid
CID 79203169
4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 119201158
(2S)-2-(1-phenylpropylamino)propanoic acid
CID 90916236
4-[[(2S)-2-phenylpropanoyl]amino]pentanoic acid
CID 120689373
4-[(2-ethoxyacetyl)amino]-4-phenylbutanoic acid
CID 60825345
4-[[methyl(propan-2-yl)sulfamoyl]amino]-4-phenylbutanoic acid
CID 61455733

Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-ylamino)-4-phenylbutanoic acid?
The IUPAC name of 4-(butan-2-ylamino)-4-phenylbutanoic acid (CID 79694517) is 4-(butan-2-ylamino)-4-phenylbutanoic acid.
What is the SMILES notation for 4-(butan-2-ylamino)-4-phenylbutanoic acid?
The canonical SMILES for 4-(butan-2-ylamino)-4-phenylbutanoic acid is CCC(C)NC(CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-(butan-2-ylamino)-4-phenylbutanoic acid?
The InChIKey is HYLHKWFHEATQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-11(2)15-13(9-10-14(16)17)12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10H2,1-2H3,(H,16,17).
What are the key properties of 4-(butan-2-ylamino)-4-phenylbutanoic acid?
4-(butan-2-ylamino)-4-phenylbutanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 79694517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).