2-[(2-amino-2-methylpentanoyl)amino]-4,5-difluorobenzoic acid

C13H16F2N2O3 — CID 62866091

IUPAC2-[(2-amino-2-methylpentanoyl)amino]-4,5-difluorobenzoic acid
SMILESCCCC(C)(N)C(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H16F2N2O3/c1-3-4-13(2,16)12(20)17-10-6-9(15)8(14)5-7(10)11(18)19/h5-6H,3-4,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyNWRVYZFRDPFCDB-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.12
Rot. Bonds5

About 2-[(2-amino-2-methylpentanoyl)amino]-4,5-difluorobenzoic acid

2-[(2-amino-2-methylpentanoyl)amino]-4,5-difluorobenzoic acid (PubChem CID 62866091) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[(2-amino-2-methylpentanoyl)amino]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-[(2-amino-2-methylpentanoyl)amino]-4,5-difluorobenzoic acid
PubChem CID62866091
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2-[(2-amino-2-methylpentanoyl)amino]-4,5-difluorobenzoic acid
SMILESCCCC(C)(N)C(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H16F2N2O3/c1-3-4-13(2,16)12(20)17-10-6-9(15)8(14)5-7(10)11(18)19/h5-6H,3-4,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyNWRVYZFRDPFCDB-UHFFFAOYSA-N
XLogP2.12
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dimethylbutanoylamino)-4,5-difluorobenzoic acid
CID 62867491
2-amino-N-(4-bromo-2,5-difluorophenyl)-2-methylpentanamide
CID 107611809
2-[(2-amino-2-methylpentanoyl)amino]benzoic acid
CID 61157007
2-[(2-amino-2-methylpentanoyl)amino]-6-fluorobenzoic acid
CID 61158491
2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid
CID 64679134
2-amino-N-(5-bromo-2,4-difluorophenyl)-2-methylpentanamide
CID 102853754
2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-2-methylpentanamide
CID 119778135
2-amino-N-(2-fluoro-4-propan-2-yloxyphenyl)-2-methylpentanamide
CID 119757908
5-[(2-amino-2-methylpentanoyl)amino]-2,3-dimethylbenzoic acid
CID 63020011
2-[(2-amino-2-methylpentanoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 60847700
2-amino-N-(3,5-difluoro-4-iodophenyl)-2-methylpentanamide;hydrochloride
CID 119764617
2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid
CID 55129479

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-methylpentanoyl)amino]-4,5-difluorobenzoic acid?
The IUPAC name of 2-[(2-amino-2-methylpentanoyl)amino]-4,5-difluorobenzoic acid (CID 62866091) is 2-[(2-amino-2-methylpentanoyl)amino]-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-[(2-amino-2-methylpentanoyl)amino]-4,5-difluorobenzoic acid?
The canonical SMILES for 2-[(2-amino-2-methylpentanoyl)amino]-4,5-difluorobenzoic acid is CCCC(C)(N)C(=O)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 2-[(2-amino-2-methylpentanoyl)amino]-4,5-difluorobenzoic acid?
The InChIKey is NWRVYZFRDPFCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-3-4-13(2,16)12(20)17-10-6-9(15)8(14)5-7(10)11(18)19/h5-6H,3-4,16H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 2-[(2-amino-2-methylpentanoyl)amino]-4,5-difluorobenzoic acid?
2-[(2-amino-2-methylpentanoyl)amino]-4,5-difluorobenzoic acid has a molecular weight of 286.28 g/mol, XLogP of 2.12, 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]-4,5-difluorobenzoic acid is sourced from PubChem (CID 62866091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).