3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid

C12H15FN2O3 — CID 61194813

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

About 3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid

3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid (PubChem CID 61194813) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid
PubChem CID61194813
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid
SMILESCc1ccc(F)c(NC(=O)NC(C)CC(=O)O)c1
InChIInChI=1S/C12H15FN2O3/c1-7-3-4-9(13)10(5-7)15-12(18)14-8(2)6-11(16)17/h3-5,8H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyNDJDKHBSAMPUAG-UHFFFAOYSA-N
XLogP2.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid
CID 61199394
3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
CID 61187279
3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid
CID 61197131
(2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61196510
1-(1-cyclopropylethyl)-3-(2-fluoro-5-methylphenyl)urea
CID 47133216
2-ethyl-N-(2-fluoro-5-methylphenyl)butanamide
CID 52892789
4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid
CID 6470807
3-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196856
3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid
CID 61194064
(2S)-2-amino-N-(2-fluoro-5-methylphenyl)butanamide
CID 79025128
1-(2-fluoro-5-methylphenyl)-3-[4-(1-hydroxyethyl)phenyl]urea
CID 61346848
1-(4-chlorophenyl)-3-(2-fluoro-5-methylphenyl)urea
CID 742689

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid (CID 61194813) is 3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid is Cc1ccc(F)c(NC(=O)NC(C)CC(=O)O)c1.
What is the InChIKey of 3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid?
The InChIKey is NDJDKHBSAMPUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-7-3-4-9(13)10(5-7)15-12(18)14-8(2)6-11(16)17/h3-5,8H,6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid?
3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid has a molecular weight of 254.26 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61194813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).