(E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid

C13H23NO3S — CID 120694250

IUPAC(E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(SCC)C(C)C)C(=O)O
InChIInChI=1S/C13H23NO3S/c1-5-7-8-10(13(16)17)14-12(15)11(9(3)4)18-6-2/h5,7,9-11H,6,8H2,1-4H3,(H,14,15)(H,16,17)/b7-5+
InChIKeyXJPNPLSLQINWQP-FNORWQNLSA-N
MW273.40 g/mol
LogP2.30
Rot. Bonds8

About (E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid

(E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid (PubChem CID 120694250) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is (E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid
PubChem CID120694250
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name(E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(SCC)C(C)C)C(=O)O
InChIInChI=1S/C13H23NO3S/c1-5-7-8-10(13(16)17)14-12(15)11(9(3)4)18-6-2/h5,7,9-11H,6,8H2,1-4H3,(H,14,15)(H,16,17)/b7-5+
InChIKeyXJPNPLSLQINWQP-FNORWQNLSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic 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-[(2-ethylsulfanyl-3-methylbutanoyl)amino]butanoic acid
CID 115731084
(E)-2-(2-methylpentanoylamino)hex-4-enoic acid
CID 120694191
(2R)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]propanoic acid
CID 103791212
(E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid
CID 120692564
(Z,2S)-2-acetamidohex-4-enoic acid
CID 88873781
(E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid
CID 120694188
(E)-2-(2-cycloheptyloxypropanoylamino)hex-4-enoic acid
CID 120694238
(E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid
CID 120692963
(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
CID 120693896
(E)-2-(3-methoxypropanoylamino)hex-4-enoic acid
CID 120693576
(E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid
CID 120692826
(E)-2-[2-(1-benzofuran-2-yl)propanoylamino]hex-4-enoic acid
CID 120693745

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid (CID 120694250) is (E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)C(SCC)C(C)C)C(=O)O.
What is the InChIKey of (E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid?
The InChIKey is XJPNPLSLQINWQP-FNORWQNLSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-5-7-8-10(13(16)17)14-12(15)11(9(3)4)18-6-2/h5,7,9-11H,6,8H2,1-4H3,(H,14,15)(H,16,17)/b7-5+.
What are the key properties of (E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid?
(E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid has a molecular weight of 273.40 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120694250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).