2-[[ethyl-(4-fluorophenyl)carbamoyl]-prop-2-ynylamino]acetic acid

C14H15FN2O3 — CID 79283284

IUPAC2-[[ethyl-(4-fluorophenyl)carbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(CC)c1ccc(F)cc1
InChIInChI=1S/C14H15FN2O3/c1-3-9-16(10-13(18)19)14(20)17(4-2)12-7-5-11(15)6-8-12/h1,5-8H,4,9-10H2,2H3,(H,18,19)
InChIKeyYVODMMNTCSQCBO-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.79
Rot. Bonds5

About 2-[[ethyl-(4-fluorophenyl)carbamoyl]-prop-2-ynylamino]acetic acid

2-[[ethyl-(4-fluorophenyl)carbamoyl]-prop-2-ynylamino]acetic acid (PubChem CID 79283284) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 2-[[ethyl-(4-fluorophenyl)carbamoyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[ethyl-(4-fluorophenyl)carbamoyl]-prop-2-ynylamino]acetic acid
PubChem CID79283284
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name2-[[ethyl-(4-fluorophenyl)carbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(CC)c1ccc(F)cc1
InChIInChI=1S/C14H15FN2O3/c1-3-9-16(10-13(18)19)14(20)17(4-2)12-7-5-11(15)6-8-12/h1,5-8H,4,9-10H2,2H3,(H,18,19)
InChIKeyYVODMMNTCSQCBO-UHFFFAOYSA-N
XLogP1.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
CID 79283124
2-[[ethyl-(4-fluorophenyl)carbamoyl]-methylamino]propanoic acid
CID 62639237
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271
N-ethyl-N-(4-fluorophenyl)cyclobutanecarboxamide
CID 39964862
2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid
CID 114608988
2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid
CID 79283537
2-[N-(diethylcarbamoyl)-4-methylanilino]acetic acid
CID 61186783
N-ethyl-5-fluoro-2-methyl-N-prop-2-ynylbenzamide
CID 78971177
2-[N-(diethylcarbamoyl)anilino]acetic acid
CID 61187149
2-[N-(cyclopropanecarbonyl)-4-fluoroanilino]acetic acid
CID 28765585
2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283739
2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid
CID 79284869

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-(4-fluorophenyl)carbamoyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[ethyl-(4-fluorophenyl)carbamoyl]-prop-2-ynylamino]acetic acid (CID 79283284) is 2-[[ethyl-(4-fluorophenyl)carbamoyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[ethyl-(4-fluorophenyl)carbamoyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[ethyl-(4-fluorophenyl)carbamoyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)N(CC)c1ccc(F)cc1.
What is the InChIKey of 2-[[ethyl-(4-fluorophenyl)carbamoyl]-prop-2-ynylamino]acetic acid?
The InChIKey is YVODMMNTCSQCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-3-9-16(10-13(18)19)14(20)17(4-2)12-7-5-11(15)6-8-12/h1,5-8H,4,9-10H2,2H3,(H,18,19).
What are the key properties of 2-[[ethyl-(4-fluorophenyl)carbamoyl]-prop-2-ynylamino]acetic acid?
2-[[ethyl-(4-fluorophenyl)carbamoyl]-prop-2-ynylamino]acetic acid has a molecular weight of 278.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-(4-fluorophenyl)carbamoyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).