4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic acid

C17H23NO4 — CID 91943223

IUPAC4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCC(C)Oc1cccc(C=CC(=O)N(C)CCCC(=O)O)c1
InChIInChI=1S/C17H23NO4/c1-13(2)22-15-7-4-6-14(12-15)9-10-16(19)18(3)11-5-8-17(20)21/h4,6-7,9-10,12-13H,5,8,11H2,1-3H3,(H,20,21)
InChIKeyDVYOUGNCYDXEIX-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.81
Rot. Bonds8

About 4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic acid

4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 91943223) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID91943223
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCC(C)Oc1cccc(C=CC(=O)N(C)CCCC(=O)O)c1
InChIInChI=1S/C17H23NO4/c1-13(2)22-15-7-4-6-14(12-15)9-10-16(19)18(3)11-5-8-17(20)21/h4,6-7,9-10,12-13H,5,8,11H2,1-3H3,(H,20,21)
InChIKeyDVYOUGNCYDXEIX-UHFFFAOYSA-N
XLogP2.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic 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-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid
CID 60989553
4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid
CID 60825706
(E)-N-(5-hydroxypentyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 107202427
(E)-3-(3-aminophenyl)-N-[3-(dimethylamino)propyl]-N-methylprop-2-enamide
CID 115344167
3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 115343544
4-[2-(3-fluorophenoxy)propanoyl-methylamino]butanoic acid
CID 43360056
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide
CID 82153464
5-oxo-5-(3-propan-2-yloxyanilino)pentanoic acid
CID 17154732
(E)-4-(3-propan-2-yloxyphenyl)but-3-en-2-amine
CID 103091447
2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 55008257
methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate
CID 54978951
4-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]butanoic acid
CID 119173132

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic acid (CID 91943223) is 4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic acid is CC(C)Oc1cccc(C=CC(=O)N(C)CCCC(=O)O)c1.
What is the InChIKey of 4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is DVYOUGNCYDXEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13(2)22-15-7-4-6-14(12-15)9-10-16(19)18(3)11-5-8-17(20)21/h4,6-7,9-10,12-13H,5,8,11H2,1-3H3,(H,20,21).
What are the key properties of 4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic acid?
4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 91943223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).