(E)-2-(2-methylpentanoylamino)hex-4-enoic acid

C12H21NO3 — CID 120694191

IUPAC(E)-2-(2-methylpentanoylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(C)CCC)C(=O)O
InChIInChI=1S/C12H21NO3/c1-4-6-8-10(12(15)16)13-11(14)9(3)7-5-2/h4,6,9-10H,5,7-8H2,1-3H3,(H,13,14)(H,15,16)/b6-4+
InChIKeyJMOCFGGNNJLHGA-GQCTYLIASA-N
MW227.30 g/mol
LogP1.96
Rot. Bonds7

About (E)-2-(2-methylpentanoylamino)hex-4-enoic acid

(E)-2-(2-methylpentanoylamino)hex-4-enoic acid (PubChem CID 120694191) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (E)-2-(2-methylpentanoylamino)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(2-methylpentanoylamino)hex-4-enoic acid
PubChem CID120694191
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(E)-2-(2-methylpentanoylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(C)CCC)C(=O)O
InChIInChI=1S/C12H21NO3/c1-4-6-8-10(12(15)16)13-11(14)9(3)7-5-2/h4,6,9-10H,5,7-8H2,1-3H3,(H,13,14)(H,15,16)/b6-4+
InChIKeyJMOCFGGNNJLHGA-GQCTYLIASA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-hydroxy-2-(2-methylpentanoylamino)propanoic acid
CID 61151739
4-hydroxy-2-(2-methylpentanoylamino)butanoic acid
CID 61243280
4-methyl-2-(2-methylpentanoylamino)pentanoic acid
CID 43209722
(E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid
CID 120694250
(Z,2S)-2-acetamidohex-4-enoic acid
CID 88873781
(2S)-2-[(4-amino-2-methylbutanoyl)amino]pentanoic acid
CID 107565180
(2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid
CID 87460969
(2R)-4-amino-2-(2-methylpentanoylamino)-4-oxobutanoic acid
CID 107821489
4-methoxy-2-(2-methylpentanoylamino)butanoic acid
CID 62478938
2-[[3-(ethylamino)-2-methylpropanoyl]amino]pentanoic acid
CID 62837131
(E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid
CID 120692564
2-methyl-N-propan-2-ylpentanamide
CID 4628268

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-methylpentanoylamino)hex-4-enoic acid?
The IUPAC name of (E)-2-(2-methylpentanoylamino)hex-4-enoic acid (CID 120694191) is (E)-2-(2-methylpentanoylamino)hex-4-enoic acid.
What is the SMILES notation for (E)-2-(2-methylpentanoylamino)hex-4-enoic acid?
The canonical SMILES for (E)-2-(2-methylpentanoylamino)hex-4-enoic acid is C/C=C/CC(NC(=O)C(C)CCC)C(=O)O.
What is the InChIKey of (E)-2-(2-methylpentanoylamino)hex-4-enoic acid?
The InChIKey is JMOCFGGNNJLHGA-GQCTYLIASA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-6-8-10(12(15)16)13-11(14)9(3)7-5-2/h4,6,9-10H,5,7-8H2,1-3H3,(H,13,14)(H,15,16)/b6-4+.
What are the key properties of (E)-2-(2-methylpentanoylamino)hex-4-enoic acid?
(E)-2-(2-methylpentanoylamino)hex-4-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-methylpentanoylamino)hex-4-enoic acid is sourced from PubChem (CID 120694191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).