2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid

C16H19NO4 — CID 70560265

IUPAC2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid
SMILESC=CCC(C(=O)O)N(CC=C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO4/c1-3-8-14(15(18)19)17(11-4-2)16(20)21-12-13-9-6-5-7-10-13/h3-7,9-10,14H,1-2,8,11-12H2,(H,18,19)
InChIKeyRCVKCYQEKFDDBN-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.84
Rot. Bonds8

About 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid

2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid (PubChem CID 70560265) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid
PubChem CID70560265
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid
SMILESC=CCC(C(=O)O)N(CC=C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO4/c1-3-8-14(15(18)19)17(11-4-2)16(20)21-12-13-9-6-5-7-10-13/h3-7,9-10,14H,1-2,8,11-12H2,(H,18,19)
InChIKeyRCVKCYQEKFDDBN-UHFFFAOYSA-N
XLogP2.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.84
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-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
CID 11025634
benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361
(2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 164754362
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid
CID 163364384
benzyl N-[(4R)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
CID 45102918
(2R)-2-[2-oxoethyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22855125
benzyl N-(cyclopropen-1-ylmethyl)-N-prop-2-enylcarbamate
CID 143655174
methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate
CID 68854413
benzyl (2S)-2-aminopent-4-enoate;hydrochloride
CID 67440277
2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
CID 14887414

Frequently Asked Questions

What is the IUPAC name of 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid?
The IUPAC name of 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid (CID 70560265) is 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid.
What is the SMILES notation for 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid?
The canonical SMILES for 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid is C=CCC(C(=O)O)N(CC=C)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid?
The InChIKey is RCVKCYQEKFDDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-8-14(15(18)19)17(11-4-2)16(20)21-12-13-9-6-5-7-10-13/h3-7,9-10,14H,1-2,8,11-12H2,(H,18,19).
What are the key properties of 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid?
2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid is sourced from PubChem (CID 70560265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).