4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid

C14H19NO3S — CID 43091779

IUPAC4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid
SMILESCc1ccc(/C=C/C(=O)NC(CC(C)C)C(=O)O)s1
InChIInChI=1S/C14H19NO3S/c1-9(2)8-12(14(17)18)15-13(16)7-6-11-5-4-10(3)19-11/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18)/b7-6+
InChIKeyXORWUSUTJZNRFW-VOTSOKGWSA-N
MW281.38 g/mol
LogP2.69
Rot. Bonds6

About 4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid

4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 43091779) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid
PubChem CID43091779
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid
SMILESCc1ccc(/C=C/C(=O)NC(CC(C)C)C(=O)O)s1
InChIInChI=1S/C14H19NO3S/c1-9(2)8-12(14(17)18)15-13(16)7-6-11-5-4-10(3)19-11/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18)/b7-6+
InChIKeyXORWUSUTJZNRFW-VOTSOKGWSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]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

2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142
(E)-N-[(1R)-2-hydroxy-1-phenylethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 103944452
(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide
CID 58709468
methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide
CID 159425816
(2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975802
(E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 102914905
N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 77055780
(2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid
CID 78975582
(2R)-4-methyl-2-[4-(5-methylthiophen-2-yl)butanoylamino]pentanoic acid
CID 119364370
2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid
CID 24699814
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975676
(2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975626

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid (CID 43091779) is 4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid is Cc1ccc(/C=C/C(=O)NC(CC(C)C)C(=O)O)s1.
What is the InChIKey of 4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid?
The InChIKey is XORWUSUTJZNRFW-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9(2)8-12(14(17)18)15-13(16)7-6-11-5-4-10(3)19-11/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18)/b7-6+.
What are the key properties of 4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid?
4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 43091779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).