2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid

C14H15FN2O3 — CID 79283124

IUPAC2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C14H15FN2O3/c1-3-7-17(10-13(18)19)14(20)16(2)9-11-5-4-6-12(15)8-11/h1,4-6,8H,7,9-10H2,2H3,(H,18,19)
InChIKeyUJDOFKSXMFKRLL-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.40
Rot. Bonds5

About 2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid

2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid (PubChem CID 79283124) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
PubChem CID79283124
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C14H15FN2O3/c1-3-7-17(10-13(18)19)14(20)16(2)9-11-5-4-6-12(15)8-11/h1,4-6,8H,7,9-10H2,2H3,(H,18,19)
InChIKeyUJDOFKSXMFKRLL-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
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-[cyclopropylmethyl-[(3-fluorophenyl)methyl-methylcarbamoyl]amino]acetic acid
CID 43656062
2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid
CID 79284869
2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
CID 79284003
2-[[methyl(pyridin-4-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79284114
2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79283241
5-[(3-fluorophenyl)methyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934884
1-cyano-N-[(3-fluorophenyl)methyl]-N-methylformamide
CID 115172406
N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60631048
3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid
CID 79889362
2,2-difluoro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 103600519
2-[benzyl-(3-fluorobenzoyl)amino]acetic acid
CID 84583368
2-[[ethyl-(4-fluorophenyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283284

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid (CID 79283124) is 2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of 2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
The InChIKey is UJDOFKSXMFKRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-3-7-17(10-13(18)19)14(20)16(2)9-11-5-4-6-12(15)8-11/h1,4-6,8H,7,9-10H2,2H3,(H,18,19).
What are the key properties of 2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid has a molecular weight of 278.28 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).