2-(3-phenylprop-2-ynylamino)pentanoic acid

C14H17NO2 — CID 55060710

IUPAC2-(3-phenylprop-2-ynylamino)pentanoic acid
SMILESCCCC(NCC#Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO2/c1-2-7-13(14(16)17)15-11-6-10-12-8-4-3-5-9-12/h3-5,8-9,13,15H,2,7,11H2,1H3,(H,16,17)
InChIKeySJVJOGKMGPJMJT-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.88
Rot. Bonds5

About 2-(3-phenylprop-2-ynylamino)pentanoic acid

2-(3-phenylprop-2-ynylamino)pentanoic acid (PubChem CID 55060710) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-(3-phenylprop-2-ynylamino)pentanoic acid.

Molecular Properties

Compound Name2-(3-phenylprop-2-ynylamino)pentanoic acid
PubChem CID55060710
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name2-(3-phenylprop-2-ynylamino)pentanoic acid
SMILESCCCC(NCC#Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO2/c1-2-7-13(14(16)17)15-11-6-10-12-8-4-3-5-9-12/h3-5,8-9,13,15H,2,7,11H2,1H3,(H,16,17)
InChIKeySJVJOGKMGPJMJT-UHFFFAOYSA-N
XLogP1.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-phenylprop-2-ynylamino)pentanoic 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

ethyl 2-(3-phenylprop-2-ynylamino)propanoate
CID 62340198
(2S)-2-anilinopentanoic acid
CID 22847649
4-hydroxy-1-phenylhept-1-yn-3-one
CID 130646354
2-(benzhydrylamino)pentanoic acid
CID 65055273
2-(tritylamino)pentanoic acid
CID 70010724
2-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]pentanoic acid
CID 43631787
3-phenyl-N-propylprop-2-yn-1-amine
CID 4717506
1-phenyl-N-(3-phenylprop-2-ynyl)propan-1-amine
CID 55060425
2-amino-N-(3-phenylprop-2-ynyl)acetamide
CID 112687685
2-methyl-2-(3-phenylprop-2-ynylamino)pentanoic acid
CID 62338853
N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
CID 32690633
(2R)-2-(benzylamino)hexanoic acid
CID 129366307

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylprop-2-ynylamino)pentanoic acid?
The IUPAC name of 2-(3-phenylprop-2-ynylamino)pentanoic acid (CID 55060710) is 2-(3-phenylprop-2-ynylamino)pentanoic acid.
What is the SMILES notation for 2-(3-phenylprop-2-ynylamino)pentanoic acid?
The canonical SMILES for 2-(3-phenylprop-2-ynylamino)pentanoic acid is CCCC(NCC#Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(3-phenylprop-2-ynylamino)pentanoic acid?
The InChIKey is SJVJOGKMGPJMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-7-13(14(16)17)15-11-6-10-12-8-4-3-5-9-12/h3-5,8-9,13,15H,2,7,11H2,1H3,(H,16,17).
What are the key properties of 2-(3-phenylprop-2-ynylamino)pentanoic acid?
2-(3-phenylprop-2-ynylamino)pentanoic acid has a molecular weight of 231.30 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylprop-2-ynylamino)pentanoic acid is sourced from PubChem (CID 55060710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).