(2S)-2-(hex-5-enoxycarbonylamino)-3-methylbutanoic acid

C12H21NO4 — CID 59584943

IUPAC(2S)-2-(hex-5-enoxycarbonylamino)-3-methylbutanoic acid
SMILESC=CCCCCOC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H21NO4/c1-4-5-6-7-8-17-12(16)13-10(9(2)3)11(14)15/h4,9-10H,1,5-8H2,2-3H3,(H,13,16)(H,14,15)/t10-/m0/s1
InChIKeyANZIPLQHBLNTGN-JTQLQIEISA-N
MW243.30 g/mol
LogP2.18
Rot. Bonds8

About (2S)-2-(hex-5-enoxycarbonylamino)-3-methylbutanoic acid

(2S)-2-(hex-5-enoxycarbonylamino)-3-methylbutanoic acid (PubChem CID 59584943) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S)-2-(hex-5-enoxycarbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(hex-5-enoxycarbonylamino)-3-methylbutanoic acid
PubChem CID59584943
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2S)-2-(hex-5-enoxycarbonylamino)-3-methylbutanoic acid
SMILESC=CCCCCOC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H21NO4/c1-4-5-6-7-8-17-12(16)13-10(9(2)3)11(14)15/h4,9-10H,1,5-8H2,2-3H3,(H,13,16)(H,14,15)/t10-/m0/s1
InChIKeyANZIPLQHBLNTGN-JTQLQIEISA-N
XLogP2.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-(hex-5-enoxycarbonylamino)-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hex-5-enoxycarbonylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(hex-5-enoxycarbonylamino)-3-methylbutanoic acid (CID 59584943) is (2S)-2-(hex-5-enoxycarbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(hex-5-enoxycarbonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(hex-5-enoxycarbonylamino)-3-methylbutanoic acid is C=CCCCCOC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(hex-5-enoxycarbonylamino)-3-methylbutanoic acid?
The InChIKey is ANZIPLQHBLNTGN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-5-6-7-8-17-12(16)13-10(9(2)3)11(14)15/h4,9-10H,1,5-8H2,2-3H3,(H,13,16)(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-(hex-5-enoxycarbonylamino)-3-methylbutanoic acid?
(2S)-2-(hex-5-enoxycarbonylamino)-3-methylbutanoic acid has a molecular weight of 243.30 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hex-5-enoxycarbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 59584943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).