2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]pent-4-ynoic acid

C15H18N2O4 — CID 107737068

IUPAC2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)N(CC)c1cc(O)ccc1C)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-4-6-12(14(19)20)16-15(21)17(5-2)13-9-11(18)8-7-10(13)3/h1,7-9,12,18H,5-6H2,2-3H3,(H,16,21)(H,19,20)
InChIKeyFIBYWVCXBLQBAB-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.71
Rot. Bonds5

About 2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]pent-4-ynoic acid

2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]pent-4-ynoic acid (PubChem CID 107737068) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]pent-4-ynoic acid
PubChem CID107737068
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)N(CC)c1cc(O)ccc1C)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-4-6-12(14(19)20)16-15(21)17(5-2)13-9-11(18)8-7-10(13)3/h1,7-9,12,18H,5-6H2,2-3H3,(H,16,21)(H,19,20)
InChIKeyFIBYWVCXBLQBAB-UHFFFAOYSA-N
XLogP1.71
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 107829638
4-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]pentanoic acid
CID 107737106
2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid
CID 107670902
2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]acetic acid
CID 107737112
3-benzyl-1-ethyl-1-(5-hydroxy-2-methylphenyl)urea
CID 107653693
(2R)-2-[[ethyl-(2-methylphenyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80749854
N-ethyl-N-(5-hydroxy-2-methylphenyl)-2-methylpentanamide
CID 43210202
N-ethyl-N-(5-hydroxy-2-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 107734471
2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid
CID 107702805
4-amino-N-ethyl-N-(5-hydroxy-2-methylphenyl)-2-methylbutanamide
CID 107734511
(2S)-2-[[ethyl-(3-hydroxyphenyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 107737365
N-(cyanomethyl)-N'-ethyl-N'-(5-hydroxy-2-methylphenyl)oxamide
CID 107735052

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]pent-4-ynoic acid?
The IUPAC name of 2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]pent-4-ynoic acid (CID 107737068) is 2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]pent-4-ynoic acid.
What is the SMILES notation for 2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]pent-4-ynoic acid?
The canonical SMILES for 2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]pent-4-ynoic acid is C#CCC(NC(=O)N(CC)c1cc(O)ccc1C)C(=O)O.
What is the InChIKey of 2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]pent-4-ynoic acid?
The InChIKey is FIBYWVCXBLQBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-4-6-12(14(19)20)16-15(21)17(5-2)13-9-11(18)8-7-10(13)3/h1,7-9,12,18H,5-6H2,2-3H3,(H,16,21)(H,19,20).
What are the key properties of 2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]pent-4-ynoic acid?
2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]pent-4-ynoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]pent-4-ynoic acid is sourced from PubChem (CID 107737068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).