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

C15H18N2O3 — CID 106900412

IUPAC2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)NCc1ccc(CC)cc1)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-3-5-13(14(18)19)17-15(20)16-10-12-8-6-11(4-2)7-9-12/h1,6-9,13H,4-5,10H2,2H3,(H,18,19)(H2,16,17,20)
InChIKeyBXEOHULXDTVHDG-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.52
Rot. Bonds6

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

2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid (PubChem CID 106900412) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid
PubChem CID106900412
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)NCc1ccc(CC)cc1)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-3-5-13(14(18)19)17-15(20)16-10-12-8-6-11(4-2)7-9-12/h1,6-9,13H,4-5,10H2,2H3,(H,18,19)(H2,16,17,20)
InChIKeyBXEOHULXDTVHDG-UHFFFAOYSA-N
XLogP1.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-enoic acid
CID 106900498
(2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 106900426
(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 103995681
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 106900425
2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid
CID 105419566
2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pent-4-ynoic acid
CID 106037684
(2S)-2-[(4-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55053951
(2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 78987435
(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 107145439
(2R)-2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 80749676

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid?
The IUPAC name of 2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid (CID 106900412) is 2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid.
What is the SMILES notation for 2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid?
The canonical SMILES for 2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid is C#CCC(NC(=O)NCc1ccc(CC)cc1)C(=O)O.
What is the InChIKey of 2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid?
The InChIKey is BXEOHULXDTVHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-5-13(14(18)19)17-15(20)16-10-12-8-6-11(4-2)7-9-12/h1,6-9,13H,4-5,10H2,2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid?
2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.52, 6 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-ynoic acid is sourced from PubChem (CID 106900412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).