2-[(2-amino-2-methylpentanoyl)amino]-6-fluorobenzoic acid

C13H17FN2O3 — CID 61158491

IUPAC2-[(2-amino-2-methylpentanoyl)amino]-6-fluorobenzoic acid
SMILESCCCC(C)(N)C(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-3-7-13(2,15)12(19)16-9-6-4-5-8(14)10(9)11(17)18/h4-6H,3,7,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyKYCYHMXYFHBKEC-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.98
Rot. Bonds5

About 2-[(2-amino-2-methylpentanoyl)amino]-6-fluorobenzoic acid

2-[(2-amino-2-methylpentanoyl)amino]-6-fluorobenzoic acid (PubChem CID 61158491) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[(2-amino-2-methylpentanoyl)amino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2-amino-2-methylpentanoyl)amino]-6-fluorobenzoic acid
PubChem CID61158491
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-[(2-amino-2-methylpentanoyl)amino]-6-fluorobenzoic acid
SMILESCCCC(C)(N)C(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-3-7-13(2,15)12(19)16-9-6-4-5-8(14)10(9)11(17)18/h4-6H,3,7,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyKYCYHMXYFHBKEC-UHFFFAOYSA-N
XLogP1.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-amino-2-methylpentanoyl)amino]benzoic acid
CID 61157007
2-[(2-amino-2-methylpentanoyl)amino]-4,5-difluorobenzoic acid
CID 62866091
2-fluoro-6-(propylamino)benzoic acid
CID 79522268
2-amino-N-(2-tert-butylphenyl)-2-methylpentanamide;hydrochloride
CID 119399942
2-amino-2-methyl-N-(2-propan-2-ylphenyl)pentanamide
CID 60849102
2-(diethylcarbamoylamino)-6-fluorobenzoic acid
CID 61187513
2-amino-N-(5-bromo-2,4-difluorophenyl)-2-methylpentanamide
CID 102853754
2-amino-N-(4-bromo-2,5-difluorophenyl)-2-methylpentanamide
CID 107611809
2-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid
CID 79512716
2-amino-N-[2-(difluoromethylsulfonyl)phenyl]-2-methylpentanamide
CID 60846853
2-(2-ethylhexanoylamino)-6-fluorobenzoic acid
CID 43442827
2-amino-N-[2-(difluoromethoxy)phenyl]-2-methylpentanamide
CID 54928740

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-methylpentanoyl)amino]-6-fluorobenzoic acid?
The IUPAC name of 2-[(2-amino-2-methylpentanoyl)amino]-6-fluorobenzoic acid (CID 61158491) is 2-[(2-amino-2-methylpentanoyl)amino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(2-amino-2-methylpentanoyl)amino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(2-amino-2-methylpentanoyl)amino]-6-fluorobenzoic acid is CCCC(C)(N)C(=O)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-[(2-amino-2-methylpentanoyl)amino]-6-fluorobenzoic acid?
The InChIKey is KYCYHMXYFHBKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-7-13(2,15)12(19)16-9-6-4-5-8(14)10(9)11(17)18/h4-6H,3,7,15H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 2-[(2-amino-2-methylpentanoyl)amino]-6-fluorobenzoic acid?
2-[(2-amino-2-methylpentanoyl)amino]-6-fluorobenzoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-methylpentanoyl)amino]-6-fluorobenzoic acid is sourced from PubChem (CID 61158491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).