5-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid

C14H20N2O3 — CID 82689160

IUPAC5-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)Cc1cccc(N)c1
InChIInChI=1S/C14H20N2O3/c1-10(5-6-14(18)19)9-16-13(17)8-11-3-2-4-12(15)7-11/h2-4,7,10H,5-6,8-9,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyAPSRTIVPHWAPCR-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.43
Rot. Bonds7

About 5-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid

5-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 82689160) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 5-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid
PubChem CID82689160
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name5-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)Cc1cccc(N)c1
InChIInChI=1S/C14H20N2O3/c1-10(5-6-14(18)19)9-16-13(17)8-11-3-2-4-12(15)7-11/h2-4,7,10H,5-6,8-9,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyAPSRTIVPHWAPCR-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'}

Analyze 5-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[2-(4-aminophenyl)acetyl]amino]-4-methylpentanoic acid
CID 82687958
3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid
CID 65349881
3-[[[2-(3-aminophenyl)acetyl]amino]methyl]pentanoic acid
CID 81073117
4-[[2-(3-aminophenyl)acetyl]amino]-3-methoxybutanoic acid
CID 103156979
5-[[2-(5-amino-2-pyridinyl)acetyl]amino]-4-methylpentanoic acid
CID 107339460
4-methyl-5-[(2-thiophen-3-ylacetyl)amino]pentanoic acid
CID 82010120
2-(3-aminophenyl)-N-propylacetamide
CID 28689659
N-[(3-aminophenyl)methyl]-4-methylpentanamide
CID 62500233
5-(benzylcarbamoylamino)-4-methylpentanoic acid
CID 82689403
2-(3-aminophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 62498674
4-(3-aminophenyl)-N-(2-methylpropyl)butanamide
CID 94262385
4-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid
CID 65350447

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 5-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid (CID 82689160) is 5-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(=O)Cc1cccc(N)c1.
What is the InChIKey of 5-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is APSRTIVPHWAPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(5-6-14(18)19)9-16-13(17)8-11-3-2-4-12(15)7-11/h2-4,7,10H,5-6,8-9,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid?
5-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic 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 5-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 82689160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).