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

C13H13FN2O3 — CID 79283241

IUPAC2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C13H13FN2O3/c1-2-6-16(9-12(17)18)13(19)15-8-10-4-3-5-11(14)7-10/h1,3-5,7H,6,8-9H2,(H,15,19)(H,17,18)
InChIKeyJLDFMKKFFSAEQO-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.06
Rot. Bonds5

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

2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid (PubChem CID 79283241) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
PubChem CID79283241
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C13H13FN2O3/c1-2-6-16(9-12(17)18)13(19)15-8-10-4-3-5-11(14)7-10/h1,3-5,7H,6,8-9H2,(H,15,19)(H,17,18)
InChIKeyJLDFMKKFFSAEQO-UHFFFAOYSA-N
XLogP1.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.06
H-Bond Donors ≤ 52
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-[(2,6-difluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284756
3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea
CID 129036255
2-[1,2-oxazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 106421103
2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284197
1-benzyl-3-[(3-fluorophenyl)methyl]-1-phenylurea
CID 108898536
4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid
CID 43329847
2-[(3-fluorophenyl)methylcarbamoylamino]acetic acid
CID 16780933
4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43529773
2-[benzyl-(3-fluorobenzoyl)amino]acetic acid
CID 84583368
2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid
CID 62312976
2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid
CID 107642217

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid (CID 79283241) is 2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)NCc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
The InChIKey is JLDFMKKFFSAEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-2-6-16(9-12(17)18)13(19)15-8-10-4-3-5-11(14)7-10/h1,3-5,7H,6,8-9H2,(H,15,19)(H,17,18).
What are the key properties of 2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid has a molecular weight of 264.26 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).