[2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate

C19H25NO3 — CID 118867030

IUPAC[2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate
SMILESC=CCCC(=O)NC(COC(=O)C(C)CC=C)c1ccccc1
InChIInChI=1S/C19H25NO3/c1-4-6-13-18(21)20-17(16-11-8-7-9-12-16)14-23-19(22)15(3)10-5-2/h4-5,7-9,11-12,15,17H,1-2,6,10,13-14H2,3H3,(H,20,21)
InChIKeyFBUWFTGMXNOBTC-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.57
Rot. Bonds10

About [2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate

[2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate (PubChem CID 118867030) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is [2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate.

Molecular Properties

Compound Name[2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate
PubChem CID118867030
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name[2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate
SMILESC=CCCC(=O)NC(COC(=O)C(C)CC=C)c1ccccc1
InChIInChI=1S/C19H25NO3/c1-4-6-13-18(21)20-17(16-11-8-7-9-12-16)14-23-19(22)15(3)10-5-2/h4-5,7-9,11-12,15,17H,1-2,6,10,13-14H2,3H3,(H,20,21)
InChIKeyFBUWFTGMXNOBTC-UHFFFAOYSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.57
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

[2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate
CID 118867115
4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate
CID 118867349
[(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate
CID 118867085
4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate
CID 67310391
[(2R)-pent-4-en-2-yl] 3-(pent-4-enoylamino)-3-phenylpropanoate
CID 118866987
N-[(1R)-2-hydroxy-1-phenylethyl]pent-4-enamide
CID 67310926
1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate
CID 118867185
3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid
CID 75513310
[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylhex-5-enoate
CID 6605688
[(2R)-2-[[(2S)-2-methylpent-4-enoyl]amino]-2-thiophen-2-ylethyl] 2-methylpent-4-enoate
CID 118866998
N-[(1R)-1-phenylbut-3-enyl]acetamide
CID 40521523
N-[1-(3-bromophenyl)ethyl]pent-4-enamide
CID 62678897

Frequently Asked Questions

What is the IUPAC name of [2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate?
The IUPAC name of [2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate (CID 118867030) is [2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate.
What is the SMILES notation for [2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate?
The canonical SMILES for [2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate is C=CCCC(=O)NC(COC(=O)C(C)CC=C)c1ccccc1.
What is the InChIKey of [2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate?
The InChIKey is FBUWFTGMXNOBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-4-6-13-18(21)20-17(16-11-8-7-9-12-16)14-23-19(22)15(3)10-5-2/h4-5,7-9,11-12,15,17H,1-2,6,10,13-14H2,3H3,(H,20,21).
What are the key properties of [2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate?
[2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate has a molecular weight of 315.41 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate is sourced from PubChem (CID 118867030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).