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

C10H17NO4 — CID 120693576

IUPAC(E)-2-(3-methoxypropanoylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCOC)C(=O)O
InChIInChI=1S/C10H17NO4/c1-3-4-5-8(10(13)14)11-9(12)6-7-15-2/h3-4,8H,5-7H2,1-2H3,(H,11,12)(H,13,14)/b4-3+
InChIKeyORGQZWMOPYRKJH-ONEGZZNKSA-N
MW215.25 g/mol
LogP0.56
Rot. Bonds7

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

(E)-2-(3-methoxypropanoylamino)hex-4-enoic acid (PubChem CID 120693576) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (E)-2-(3-methoxypropanoylamino)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(3-methoxypropanoylamino)hex-4-enoic acid
PubChem CID120693576
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(E)-2-(3-methoxypropanoylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCOC)C(=O)O
InChIInChI=1S/C10H17NO4/c1-3-4-5-8(10(13)14)11-9(12)6-7-15-2/h3-4,8H,5-7H2,1-2H3,(H,11,12)(H,13,14)/b4-3+
InChIKeyORGQZWMOPYRKJH-ONEGZZNKSA-N
XLogP0.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropanoylamino)pentanoic acid
CID 62589483
2-(3-methoxypropanoylamino)pentanedioic acid
CID 62590397
(E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid
CID 120692810
(Z,2S)-2-acetamidohex-4-enoic acid
CID 88873781
(E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid
CID 120693780
(E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid
CID 120692650
2-(3-ethoxypropanoylamino)-4-methoxybutanoic acid
CID 62589911
(E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid
CID 120694246
2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid
CID 81076376
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
CID 120692945
(E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid
CID 120692564

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-methoxypropanoylamino)hex-4-enoic acid?
The IUPAC name of (E)-2-(3-methoxypropanoylamino)hex-4-enoic acid (CID 120693576) is (E)-2-(3-methoxypropanoylamino)hex-4-enoic acid.
What is the SMILES notation for (E)-2-(3-methoxypropanoylamino)hex-4-enoic acid?
The canonical SMILES for (E)-2-(3-methoxypropanoylamino)hex-4-enoic acid is C/C=C/CC(NC(=O)CCOC)C(=O)O.
What is the InChIKey of (E)-2-(3-methoxypropanoylamino)hex-4-enoic acid?
The InChIKey is ORGQZWMOPYRKJH-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H17NO4/c1-3-4-5-8(10(13)14)11-9(12)6-7-15-2/h3-4,8H,5-7H2,1-2H3,(H,11,12)(H,13,14)/b4-3+.
What are the key properties of (E)-2-(3-methoxypropanoylamino)hex-4-enoic acid?
(E)-2-(3-methoxypropanoylamino)hex-4-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-methoxypropanoylamino)hex-4-enoic acid is sourced from PubChem (CID 120693576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).