3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid

C15H19NO4 — CID 101472083

IUPAC3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESC=CCCN(CCC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO4/c1-2-3-10-16(11-9-14(17)18)15(19)20-12-13-7-5-4-6-8-13/h2,4-8H,1,3,9-12H2,(H,17,18)
InChIKeyQMVHHVUQUPPIEY-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.68
Rot. Bonds8

About 3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid

3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid (PubChem CID 101472083) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid
PubChem CID101472083
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESC=CCCN(CCC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO4/c1-2-3-10-16(11-9-14(17)18)15(19)20-12-13-7-5-4-6-8-13/h2,4-8H,1,3,9-12H2,(H,17,18)
InChIKeyQMVHHVUQUPPIEY-UHFFFAOYSA-N
XLogP2.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N,N-bis(but-3-enyl)carbamate;benzyl 2,3,6,7-tetrahydroazepine-1-carboxylate;methane
CID 158077262
benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361
ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
CID 89387456
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
(2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 164754362
benzyl 2-[but-3-enyl(ethyl)amino]acetate
CID 178116001
benzyl N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N-ethylcarbamate
CID 143447868
benzyl N-[(3R)-3-phenylpent-4-enyl]-N-prop-2-enylcarbamate
CID 102188161
benzyl carbamate;pent-4-en-1-ol
CID 155699875
benzyl N-(cyclopropen-1-ylmethyl)-N-prop-2-enylcarbamate
CID 143655174
benzyl N-pent-4-enoyl-N-[phenylmethoxycarbonyl(prop-2-ynyl)amino]carbamate
CID 101360039

Frequently Asked Questions

What is the IUPAC name of 3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid?
The IUPAC name of 3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid (CID 101472083) is 3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for 3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid is C=CCCN(CCC(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid?
The InChIKey is QMVHHVUQUPPIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-3-10-16(11-9-14(17)18)15(19)20-12-13-7-5-4-6-8-13/h2,4-8H,1,3,9-12H2,(H,17,18).
What are the key properties of 3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid?
3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 101472083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).