2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid

C15H20N2O3 — CID 106900498

IUPAC2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid
SMILESC=CCC(NC(=O)NCc1ccc(CC)cc1)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-3-5-13(14(18)19)17-15(20)16-10-12-8-6-11(4-2)7-9-12/h3,6-9,13H,1,4-5,10H2,2H3,(H,18,19)(H2,16,17,20)
InChIKeyNEDSKFCVOPGAEU-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.08
Rot. Bonds7

About 2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid

2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid (PubChem CID 106900498) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid
PubChem CID106900498
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid
SMILESC=CCC(NC(=O)NCc1ccc(CC)cc1)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-3-5-13(14(18)19)17-15(20)16-10-12-8-6-11(4-2)7-9-12/h3,6-9,13H,1,4-5,10H2,2H3,(H,18,19)(H2,16,17,20)
InChIKeyNEDSKFCVOPGAEU-UHFFFAOYSA-N
XLogP2.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]butanoic acid
CID 106900448
2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 106900478
2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid
CID 106900412
(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 103995681
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 106900425
(2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 106900426
(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 107145439
2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid
CID 114126259
2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid
CID 114114312
4-[[[(3S)-hex-5-en-3-yl]carbamoylamino]methyl]-N-methylbenzamide
CID 100681192
2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 61183567
(2R)-2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 80749676

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid?
The IUPAC name of 2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid (CID 106900498) is 2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid.
What is the SMILES notation for 2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid?
The canonical SMILES for 2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid is C=CCC(NC(=O)NCc1ccc(CC)cc1)C(=O)O.
What is the InChIKey of 2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid?
The InChIKey is NEDSKFCVOPGAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-5-13(14(18)19)17-15(20)16-10-12-8-6-11(4-2)7-9-12/h3,6-9,13H,1,4-5,10H2,2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid?
2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid is sourced from PubChem (CID 106900498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).