(E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid

C12H19NO3 — CID 120693780

IUPAC(E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCC1CC1)C(=O)O
InChIInChI=1S/C12H19NO3/c1-2-3-4-10(12(15)16)13-11(14)8-7-9-5-6-9/h2-3,9-10H,4-8H2,1H3,(H,13,14)(H,15,16)/b3-2+
InChIKeyYNFNIUFLFATHBP-NSCUHMNNSA-N
MW225.29 g/mol
LogP1.71
Rot. Bonds7

About (E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid

(E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid (PubChem CID 120693780) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid
PubChem CID120693780
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCC1CC1)C(=O)O
InChIInChI=1S/C12H19NO3/c1-2-3-4-10(12(15)16)13-11(14)8-7-9-5-6-9/h2-3,9-10H,4-8H2,1H3,(H,13,14)(H,15,16)/b3-2+
InChIKeyYNFNIUFLFATHBP-NSCUHMNNSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.71
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

(E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid
CID 120692810
2-(3-cyclopropylpropanoylamino)pentanoic acid
CID 115923947
(E)-2-(3-methoxypropanoylamino)hex-4-enoic acid
CID 120693576
(Z,2S)-2-acetamidohex-4-enoic acid
CID 88873781
(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid
CID 10539933
2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 115729568
(2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 119360526
(2S)-2-(3-cyclobutylpropanoylamino)hexanoic acid
CID 120615360
2-(3-cyclohexylpropanoylamino)pentanedioic acid
CID 60708364
3-hydroxy-2-(3-piperidin-4-ylpropanoylamino)propanoic acid
CID 55049718
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
(2S)-4-methyl-2-(3-piperidin-4-ylpropanoylamino)pentanoic acid
CID 62210939

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid?
The IUPAC name of (E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid (CID 120693780) is (E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid.
What is the SMILES notation for (E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid?
The canonical SMILES for (E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid is C/C=C/CC(NC(=O)CCC1CC1)C(=O)O.
What is the InChIKey of (E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid?
The InChIKey is YNFNIUFLFATHBP-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-3-4-10(12(15)16)13-11(14)8-7-9-5-6-9/h2-3,9-10H,4-8H2,1H3,(H,13,14)(H,15,16)/b3-2+.
What are the key properties of (E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid?
(E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid is sourced from PubChem (CID 120693780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).