4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid

C14H20N2O3 — CID 115341605

IUPAC4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)CCc1cccc(N)c1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-10(14(18)19)7-8-16-13(17)6-5-11-3-2-4-12(15)9-11/h2-4,9-10H,5-8,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyUPKIVFMEVWTONX-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.43
Rot. Bonds7

About 4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid

4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid (PubChem CID 115341605) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid
PubChem CID115341605
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)CCc1cccc(N)c1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-10(14(18)19)7-8-16-13(17)6-5-11-3-2-4-12(15)9-11/h2-4,9-10H,5-8,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyUPKIVFMEVWTONX-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminophenyl)-N-propylpropanamide
CID 28713263
3-(3-aminophenyl)-N-(3-phenylpropyl)propanamide
CID 28713423
(2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid
CID 113290562
2-[3-(3-aminophenyl)propanoylamino]pentanoic acid
CID 115341301
[2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80695575
2-[[3-(3-aminophenyl)propanoylamino]methyl]pentanoic acid
CID 115341508
3-(3-aminophenyl)-N-(4-propan-2-yloxybutyl)propanamide
CID 106006137
6-[3-(3-aminophenyl)propanoylamino]hexanoic acid
CID 115341245
3-(3-aminophenyl)-N-(2-methylsulfinylethyl)propanamide
CID 113479619
3-(3-aminophenyl)-N-pentan-2-ylpropanamide
CID 43309032
3-(3-aminophenyl)-N-[2-(methanesulfonamido)ethyl]propanamide
CID 43546334
3-(3-aminophenyl)-N-[2-(3-chlorophenyl)ethyl]propanamide
CID 28713453

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid (CID 115341605) is 4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid is CC(CCNC(=O)CCc1cccc(N)c1)C(=O)O.
What is the InChIKey of 4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid?
The InChIKey is UPKIVFMEVWTONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(14(18)19)7-8-16-13(17)6-5-11-3-2-4-12(15)9-11/h2-4,9-10H,5-8,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid?
4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 115341605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).