(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid

C17H23NO3 — CID 92922474

IUPAC(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCC(C)c1ccc(/C=C/C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C17H23NO3/c1-11(2)14-8-5-13(6-9-14)7-10-15(19)18-16(12(3)4)17(20)21/h5-12,16H,1-4H3,(H,18,19)(H,20,21)/b10-7+/t16-/m0/s1
InChIKeyADIVUKYNTIFLRL-JCVNQNCUSA-N
MW289.38 g/mol
LogP3.05
Rot. Bonds6

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

(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 92922474) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID92922474
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCC(C)c1ccc(/C=C/C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C17H23NO3/c1-11(2)14-8-5-13(6-9-14)7-10-15(19)18-16(12(3)4)17(20)21/h5-12,16H,1-4H3,(H,18,19)(H,20,21)/b10-7+/t16-/m0/s1
InChIKeyADIVUKYNTIFLRL-JCVNQNCUSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)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

(2S,3R)-3-hydroxy-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 104964358
(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
(2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 92925443
(2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid
CID 79009478
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 4875063
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387348
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 43354096
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011048
(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562981
(Z)-N-[(2R)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005654
(Z)-N-[(2S)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005655

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid (CID 92922474) is (2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid is CC(C)c1ccc(/C=C/C(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is ADIVUKYNTIFLRL-JCVNQNCUSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11(2)14-8-5-13(6-9-14)7-10-15(19)18-16(12(3)4)17(20)21/h5-12,16H,1-4H3,(H,18,19)(H,20,21)/b10-7+/t16-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 92922474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).