3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

C13H17FN2O3 — CID 55007271

IUPAC3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-9(12(17)18)8-16(2)13(19)15-7-10-4-3-5-11(14)6-10/h3-6,9H,7-8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyJOPJPNQIBMCJPR-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.69
Rot. Bonds5

About 3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 55007271) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID55007271
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-9(12(17)18)8-16(2)13(19)15-7-10-4-3-5-11(14)6-10/h3-6,9H,7-8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyJOPJPNQIBMCJPR-UHFFFAOYSA-N
XLogP1.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122009600
3-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482
4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid
CID 43329847
5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
CID 104686189
2-amino-N-[(3-fluorophenyl)methyl]propanamide
CID 43123316
3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62994020
2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid
CID 115186223
3-[(2-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 64694951
1-benzyl-3-[(3-fluorophenyl)methyl]-1-phenylurea
CID 108898536
2-[(3-fluorophenyl)methylamino]propanoic acid
CID 16768986
3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91914985

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 55007271) is 3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NCc1cccc(F)c1)C(=O)O.
What is the InChIKey of 3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is JOPJPNQIBMCJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-9(12(17)18)8-16(2)13(19)15-7-10-4-3-5-11(14)6-10/h3-6,9H,7-8H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55007271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).