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

C14H19FN2O3 — CID 104686516

IUPAC5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid
SMILESCc1c(F)cccc1NC(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-9(13(18)19)5-4-8-16-14(20)17-12-7-3-6-11(15)10(12)2/h3,6-7,9H,4-5,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyLBNTXMHPEITRLL-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.76
Rot. Bonds6

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

5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid (PubChem CID 104686516) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid
PubChem CID104686516
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid
SMILESCc1c(F)cccc1NC(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-9(13(18)19)5-4-8-16-14(20)17-12-7-3-6-11(15)10(12)2/h3,6-7,9H,4-5,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyLBNTXMHPEITRLL-UHFFFAOYSA-N
XLogP2.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 114257694
4-[(2-cyano-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
CID 80540878
2-methyl-5-(phenylcarbamoylamino)pentanoic acid
CID 113440698
5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 107628919
5-[1-(2-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 104686419
4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498147
5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686781
5-[(2-chloro-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 107627773
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
CID 104686088
5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686390
5-[2-(2-fluorophenoxy)propanoylamino]-2-methylpentanoic acid
CID 104682391

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid (CID 104686516) is 5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid is Cc1c(F)cccc1NC(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid?
The InChIKey is LBNTXMHPEITRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-9(13(18)19)5-4-8-16-14(20)17-12-7-3-6-11(15)10(12)2/h3,6-7,9H,4-5,8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid?
5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid has a molecular weight of 282.31 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 104686516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).