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

C16H27NO4 — CID 120694238

IUPAC(E)-2-(2-cycloheptyloxypropanoylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(C)OC1CCCCCC1)C(=O)O
InChIInChI=1S/C16H27NO4/c1-3-4-11-14(16(19)20)17-15(18)12(2)21-13-9-7-5-6-8-10-13/h3-4,12-14H,5-11H2,1-2H3,(H,17,18)(H,19,20)/b4-3+
InChIKeyQTBFMHSQEVKZLT-ONEGZZNKSA-N
MW297.39 g/mol
LogP2.65
Rot. Bonds7

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

(E)-2-(2-cycloheptyloxypropanoylamino)hex-4-enoic acid (PubChem CID 120694238) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is (E)-2-(2-cycloheptyloxypropanoylamino)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(2-cycloheptyloxypropanoylamino)hex-4-enoic acid
PubChem CID120694238
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name(E)-2-(2-cycloheptyloxypropanoylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(C)OC1CCCCCC1)C(=O)O
InChIInChI=1S/C16H27NO4/c1-3-4-11-14(16(19)20)17-15(18)12(2)21-13-9-7-5-6-8-10-13/h3-4,12-14H,5-11H2,1-2H3,(H,17,18)(H,19,20)/b4-3+
InChIKeyQTBFMHSQEVKZLT-ONEGZZNKSA-N
XLogP2.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.65
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

(2S)-2-(2-cycloheptyloxypropanoylamino)-4-methylpentanoic acid
CID 119360863
(Z,2S)-2-acetamidohex-4-enoic acid
CID 88873781
(E)-2-[(2-cyclohexylcyclopropanecarbonyl)amino]hex-4-enoic acid
CID 120692482
(E)-2-(2-methylpentanoylamino)hex-4-enoic acid
CID 120694191
(2R)-2-(2-cycloheptyloxypropanoylamino)-2-phenylacetic acid
CID 119367577
N-(1-amino-4-methylpentan-2-yl)-2-cycloheptyloxypropanamide;hydrochloride
CID 119587975
(2R)-N-[(2S)-butan-2-yl]-2-[[(2R)-2-cycloheptyloxypropanoyl]amino]propanamide
CID 97095706
(E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid
CID 120693780
(2S)-2-(2-cyclopentyloxybutanoylamino)-4-methylpentanoic acid
CID 122065074
(E)-2-[(1-butanoylpiperidine-2-carbonyl)amino]hex-4-enoic acid
CID 120692821
(E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid
CID 120694250
N-(3-aminobutyl)-2-cycloheptyloxypropanamide
CID 119498510

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-cycloheptyloxypropanoylamino)hex-4-enoic acid?
The IUPAC name of (E)-2-(2-cycloheptyloxypropanoylamino)hex-4-enoic acid (CID 120694238) is (E)-2-(2-cycloheptyloxypropanoylamino)hex-4-enoic acid.
What is the SMILES notation for (E)-2-(2-cycloheptyloxypropanoylamino)hex-4-enoic acid?
The canonical SMILES for (E)-2-(2-cycloheptyloxypropanoylamino)hex-4-enoic acid is C/C=C/CC(NC(=O)C(C)OC1CCCCCC1)C(=O)O.
What is the InChIKey of (E)-2-(2-cycloheptyloxypropanoylamino)hex-4-enoic acid?
The InChIKey is QTBFMHSQEVKZLT-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H27NO4/c1-3-4-11-14(16(19)20)17-15(18)12(2)21-13-9-7-5-6-8-10-13/h3-4,12-14H,5-11H2,1-2H3,(H,17,18)(H,19,20)/b4-3+.
What are the key properties of (E)-2-(2-cycloheptyloxypropanoylamino)hex-4-enoic acid?
(E)-2-(2-cycloheptyloxypropanoylamino)hex-4-enoic acid has a molecular weight of 297.39 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-cycloheptyloxypropanoylamino)hex-4-enoic acid is sourced from PubChem (CID 120694238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).