3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid

C12H15FN2O3 — CID 61195941

IUPAC3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid
SMILESCc1ccc(F)c(NC(=O)N(C)CCC(=O)O)c1
InChIInChI=1S/C12H15FN2O3/c1-8-3-4-9(13)10(7-8)14-12(18)15(2)6-5-11(16)17/h3-4,7H,5-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyQUIVIVVFXWAUJK-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.07
Rot. Bonds4

About 3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid

3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 61195941) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid
PubChem CID61195941
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid
SMILESCc1ccc(F)c(NC(=O)N(C)CCC(=O)O)c1
InChIInChI=1S/C12H15FN2O3/c1-8-3-4-9(13)10(7-8)14-12(18)15(2)6-5-11(16)17/h3-4,7H,5-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyQUIVIVVFXWAUJK-UHFFFAOYSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 43329846
3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
CID 61200119
4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 43438601
4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid
CID 6470807
3-(2-fluoro-4-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431097
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 107593206
3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 122094464
2-[(5-bromo-2-fluorophenyl)carbamoyl-methylamino]acetic acid
CID 43555976
3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
CID 106835027
3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid
CID 66477759
3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
CID 61200310
3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 61189569

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid (CID 61195941) is 3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid is Cc1ccc(F)c(NC(=O)N(C)CCC(=O)O)c1.
What is the InChIKey of 3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is QUIVIVVFXWAUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-8-3-4-9(13)10(7-8)14-12(18)15(2)6-5-11(16)17/h3-4,7H,5-6H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid?
3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 254.26 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 61195941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).