3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic acid

C16H20N2O3 — CID 116644797

IUPAC3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic acid
SMILESCC#CCCNC(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C16H20N2O3/c1-3-4-7-11-17-16(21)18(12-10-15(19)20)14-9-6-5-8-13(14)2/h5-6,8-9H,7,10-12H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyYNAKHHYPSWMAAB-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.40
Rot. Bonds6

About 3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic acid

3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic acid (PubChem CID 116644797) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic acid
PubChem CID116644797
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic acid
SMILESCC#CCCNC(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C16H20N2O3/c1-3-4-7-11-17-16(21)18(12-10-15(19)20)14-9-6-5-8-13(14)2/h5-6,8-9H,7,10-12H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyYNAKHHYPSWMAAB-UHFFFAOYSA-N
XLogP2.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic 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

3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid
CID 61209422
3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid
CID 61188137
1-(2-methylphenyl)-1,3-dioctadecylurea
CID 141260118
3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid
CID 61183120
3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid
CID 28764123
3-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid
CID 79814984
1-(2-methoxyethyl)-3-[6-[[2-methoxyethyl-(2-methylphenyl)carbamoyl]amino]hexyl]-1-(2-methylphenyl)urea
CID 3841636
3-[N-(3-methoxypropanoyl)-2-methylanilino]propanoic acid
CID 62590215
3-[2-methyl-N-[2-(methylamino)propanoyl]anilino]propanoic acid
CID 55096511
1-(3-aminopropyl)-3-butyl-1-(2-methylphenyl)urea
CID 43318701
4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid
CID 116644907
3-[N-(cyclobutanecarbonyl)-2-methylanilino]propanoic acid
CID 60831633

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic acid?
The IUPAC name of 3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic acid (CID 116644797) is 3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic acid?
The canonical SMILES for 3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic acid is CC#CCCNC(=O)N(CCC(=O)O)c1ccccc1C.
What is the InChIKey of 3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic acid?
The InChIKey is YNAKHHYPSWMAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-4-7-11-17-16(21)18(12-10-15(19)20)14-9-6-5-8-13(14)2/h5-6,8-9H,7,10-12H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic acid?
3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic acid is sourced from PubChem (CID 116644797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).