3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid

C16H24N2O3 — CID 104503054

IUPAC3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid
SMILESCCC(C)C(N)C(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-4-10(2)15(17)16(21)18-13-7-5-12(6-8-13)11(3)9-14(19)20/h5-8,10-11,15H,4,9,17H2,1-3H3,(H,18,21)(H,19,20)
InChIKeySUKQHJHOOUNWGN-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.58
Rot. Bonds7

About 3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid

3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid (PubChem CID 104503054) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid
PubChem CID104503054
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid
SMILESCCC(C)C(N)C(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-4-10(2)15(17)16(21)18-13-7-5-12(6-8-13)11(3)9-14(19)20/h5-8,10-11,15H,4,9,17H2,1-3H3,(H,18,21)(H,19,20)
InChIKeySUKQHJHOOUNWGN-UHFFFAOYSA-N
XLogP2.58
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]butanoic acid
CID 104502997
2-amino-N-(4-butan-2-ylphenyl)-3-methylpentanamide
CID 43702138
3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
CID 104501817
3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid
CID 104903971
3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid
CID 104503052
3-[4-(2-aminohexanoylamino)phenyl]butanoic acid
CID 104503078
(2S)-2-amino-N-(4-iodophenyl)-3-methylpentanamide
CID 61173167
(2S,3S)-2-amino-N-(4-bromophenyl)-3-methylpentanamide
CID 42313538
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865
2-amino-N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-methylpentanamide;hydrochloride
CID 119721981
2-amino-N-(4-chlorophenyl)-3-methylpentanamide;hydrochloride
CID 119671236
4-[(2-amino-3-methylpentanoyl)amino]benzamide
CID 24711827

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid (CID 104503054) is 3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid is CCC(C)C(N)C(=O)Nc1ccc(C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid?
The InChIKey is SUKQHJHOOUNWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-10(2)15(17)16(21)18-13-7-5-12(6-8-13)11(3)9-14(19)20/h5-8,10-11,15H,4,9,17H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid?
3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 104503054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).