4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid

C14H20N2O3 — CID 80552213

IUPAC4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid
SMILESCC(C(=O)NCCCC(=O)O)C(N)c1ccccc1
InChIInChI=1S/C14H20N2O3/c1-10(13(15)11-6-3-2-4-7-11)14(19)16-9-5-8-12(17)18/h2-4,6-7,10,13H,5,8-9,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyYQNKNNGRHYGKPD-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.30
Rot. Bonds7

About 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid

4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid (PubChem CID 80552213) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid
PubChem CID80552213
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid
SMILESCC(C(=O)NCCCC(=O)O)C(N)c1ccccc1
InChIInChI=1S/C14H20N2O3/c1-10(13(15)11-6-3-2-4-7-11)14(19)16-9-5-8-12(17)18/h2-4,6-7,10,13H,5,8-9,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyYQNKNNGRHYGKPD-UHFFFAOYSA-N
XLogP1.30
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetamidopropyl)-3-amino-2-methyl-3-phenylpropanamide;hydrochloride
CID 119725929
3-amino-N-(5-hydroxypentyl)-2-methyl-3-phenylpropanamide
CID 107317767
methyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate
CID 119686216
5-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 82014367
3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide
CID 119775743
3-amino-N-(4-methoxybutyl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119722375
3-amino-N-(3-butoxypropyl)-2-methyl-3-phenylpropanamide
CID 115737917
3-amino-N-(2-hydroxypropyl)-2-methyl-3-phenylpropanamide
CID 80551917
3-amino-2-methyl-N-[3-(2-methylpropoxy)propyl]-3-phenylpropanamide;hydrochloride
CID 119693609
3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-3-phenylpropanamide
CID 106310884
3-amino-2-methyl-N-[3-(2-methylphenoxy)propyl]-3-phenylpropanamide
CID 119772263
3-amino-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide;trihydrochloride
CID 119901081

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid?
The IUPAC name of 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid (CID 80552213) is 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid.
What is the SMILES notation for 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid?
The canonical SMILES for 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid is CC(C(=O)NCCCC(=O)O)C(N)c1ccccc1.
What is the InChIKey of 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid?
The InChIKey is YQNKNNGRHYGKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(13(15)11-6-3-2-4-7-11)14(19)16-9-5-8-12(17)18/h2-4,6-7,10,13H,5,8-9,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid?
4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid is sourced from PubChem (CID 80552213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).