5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid

C14H18FNO3 — CID 104682472

IUPAC5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid
SMILESCc1ccc(C(=O)NCCCC(C)C(=O)O)cc1F
InChIInChI=1S/C14H18FNO3/c1-9-5-6-11(8-12(9)15)13(17)16-7-3-4-10(2)14(18)19/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySGRCALJESUDKKQ-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.36
Rot. Bonds6

About 5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid

5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid (PubChem CID 104682472) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid
PubChem CID104682472
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid
SMILESCc1ccc(C(=O)NCCCC(C)C(=O)O)cc1F
InChIInChI=1S/C14H18FNO3/c1-9-5-6-11(8-12(9)15)13(17)16-7-3-4-10(2)14(18)19/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySGRCALJESUDKKQ-UHFFFAOYSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
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-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80539086
6-[(3-fluoro-4-methylbenzoyl)amino]-2-methylheptanoic acid
CID 65285580
5-[(3-amino-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 112547774
2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid
CID 104682373
6-[(3-fluoro-4-methylbenzoyl)amino]hexanoic acid
CID 16787400
2-methyl-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 104681984
N-(6-bromohexyl)-3-fluoro-4-methylbenzamide
CID 107847799
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104681937
3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 66166822
(2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107833177
5-[(4-hydroxy-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 107670917
5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid
CID 104682792

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid?
The IUPAC name of 5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid (CID 104682472) is 5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid is Cc1ccc(C(=O)NCCCC(C)C(=O)O)cc1F.
What is the InChIKey of 5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid?
The InChIKey is SGRCALJESUDKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-9-5-6-11(8-12(9)15)13(17)16-7-3-4-10(2)14(18)19/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid?
5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 104682472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).