4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid

C13H17FN2O3 — CID 43329846

IUPAC4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid
SMILESCc1ccc(F)c(NC(=O)N(C)CCCC(=O)O)c1
InChIInChI=1S/C13H17FN2O3/c1-9-5-6-10(14)11(8-9)15-13(19)16(2)7-3-4-12(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyVCSBUCKAOQNAOQ-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.46
Rot. Bonds5

About 4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid

4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid (PubChem CID 43329846) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid
PubChem CID43329846
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid
SMILESCc1ccc(F)c(NC(=O)N(C)CCCC(=O)O)c1
InChIInChI=1S/C13H17FN2O3/c1-9-5-6-10(14)11(8-9)15-13(19)16(2)7-3-4-12(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyVCSBUCKAOQNAOQ-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61195941
4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 43438601
3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
CID 61200119
4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid
CID 6470807
4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid
CID 107642210
4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid
CID 106835028
4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 82016572
3-(2-fluoro-4-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431097
2-[(5-bromo-2-fluorophenyl)carbamoyl-methylamino]acetic acid
CID 43555976
3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
CID 106835027
4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid
CID 83087788
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 107593206

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid?
The IUPAC name of 4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid (CID 43329846) is 4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid is Cc1ccc(F)c(NC(=O)N(C)CCCC(=O)O)c1.
What is the InChIKey of 4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid?
The InChIKey is VCSBUCKAOQNAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-9-5-6-10(14)11(8-9)15-13(19)16(2)7-3-4-12(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid?
4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid has a molecular weight of 268.29 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 43329846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).