3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid

C16H21NO2 — CID 70279738

IUPAC3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid
SMILESC=CCN(C(C=C)CC(=O)O)C(C)c1ccccc1
InChIInChI=1S/C16H21NO2/c1-4-11-17(15(5-2)12-16(18)19)13(3)14-9-7-6-8-10-14/h4-10,13,15H,1-2,11-12H2,3H3,(H,18,19)
InChIKeyLMHQRTUNBQIEJB-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.26
Rot. Bonds8

About 3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid

3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid (PubChem CID 70279738) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid
PubChem CID70279738
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid
SMILESC=CCN(C(C=C)CC(=O)O)C(C)c1ccccc1
InChIInChI=1S/C16H21NO2/c1-4-11-17(15(5-2)12-16(18)19)13(3)14-9-7-6-8-10-14/h4-10,13,15H,1-2,11-12H2,3H3,(H,18,19)
InChIKeyLMHQRTUNBQIEJB-UHFFFAOYSA-N
XLogP3.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one
CID 54367902
ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate
CID 11161693
tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate
CID 10980402
1-phenylethyl(prop-2-enyl)carbamic acid
CID 57372880
tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate
CID 86755237
tert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate
CID 10991994
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
(3S)-3-phenylpent-4-enoic acid
CID 92981953
N-[(1S)-1-phenylethyl]-N-prop-2-enylaniline
CID 93477605
N,N-bis[(1R)-1-phenylethyl]prop-2-enamide
CID 12031722
(3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid
CID 97456126
2-[(3-amino-2-methyl-3-phenylpropanoyl)-prop-2-enylamino]acetic acid
CID 80552743

Frequently Asked Questions

What is the IUPAC name of 3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid?
The IUPAC name of 3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid (CID 70279738) is 3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid.
What is the SMILES notation for 3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid?
The canonical SMILES for 3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid is C=CCN(C(C=C)CC(=O)O)C(C)c1ccccc1.
What is the InChIKey of 3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid?
The InChIKey is LMHQRTUNBQIEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-11-17(15(5-2)12-16(18)19)13(3)14-9-7-6-8-10-14/h4-10,13,15H,1-2,11-12H2,3H3,(H,18,19).
What are the key properties of 3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid?
3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid has a molecular weight of 259.35 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid is sourced from PubChem (CID 70279738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).