(2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid

C22H25NO4 — CID 164754362

IUPAC(2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESC=CCCCN(C(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H25NO4/c1-2-3-10-15-23(22(26)27-17-19-13-8-5-9-14-19)20(21(24)25)16-18-11-6-4-7-12-18/h2,4-9,11-14,20H,1,3,10,15-17H2,(H,24,25)/t20-/m0/s1
InChIKeyFKNYFYYMIYUXBQ-FQEVSTJZSA-N
MW367.45 g/mol
LogP4.29
Rot. Bonds10

About (2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid

(2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid (PubChem CID 164754362) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
PubChem CID164754362
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESC=CCCCN(C(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H25NO4/c1-2-3-10-15-23(22(26)27-17-19-13-8-5-9-14-19)20(21(24)25)16-18-11-6-4-7-12-18/h2,4-9,11-14,20H,1,3,10,15-17H2,(H,24,25)/t20-/m0/s1
InChIKeyFKNYFYYMIYUXBQ-FQEVSTJZSA-N
XLogP4.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid
CID 70560265
3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 101472083
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
CID 22065908
bicyclo[2.2.0]hexa-1,3,5-triene;2-[ethynyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 22062837
2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid
CID 174403193
benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid
CID 163364384
methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate
CID 59990290
benzyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-N-pentylcarbamate
CID 54265370
(2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid
CID 132528630
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid (CID 164754362) is (2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid is C=CCCCN(C(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is FKNYFYYMIYUXBQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25NO4/c1-2-3-10-15-23(22(26)27-17-19-13-8-5-9-14-19)20(21(24)25)16-18-11-6-4-7-12-18/h2,4-9,11-14,20H,1,3,10,15-17H2,(H,24,25)/t20-/m0/s1.
What are the key properties of (2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
(2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 367.45 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 164754362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).