(2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid

C13H17FN2O3 — CID 103927182

IUPAC(2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(F)ccc1N)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-13(2,3)10(12(18)19)16-11(17)8-6-7(14)4-5-9(8)15/h4-6,10H,15H2,1-3H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyCXRXRIZDKAJQOW-JTQLQIEISA-N
MW268.29 g/mol
LogP1.64
Rot. Bonds3

About (2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid

(2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 103927182) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is (2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID103927182
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name(2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(F)ccc1N)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-13(2,3)10(12(18)19)16-11(17)8-6-7(14)4-5-9(8)15/h4-6,10H,15H2,1-3H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyCXRXRIZDKAJQOW-JTQLQIEISA-N
XLogP1.64
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61160435
(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61161701
2-amino-N-tert-butyl-5-fluorobenzamide
CID 43132548
2-[(2-amino-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244237
2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107812985
(2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 103926890
(2R)-2-[(3-amino-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103927250
2-amino-5-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzamide
CID 106179911
2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-5-fluorobenzamide
CID 81354408
2-[(2-amino-5-fluorobenzoyl)amino]-5-fluorobenzoic acid
CID 61157616
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144938
(2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926607

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid (CID 103927182) is (2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)c1cc(F)ccc1N)C(=O)O.
What is the InChIKey of (2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is CXRXRIZDKAJQOW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-13(2,3)10(12(18)19)16-11(17)8-6-7(14)4-5-9(8)15/h4-6,10H,15H2,1-3H3,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid?
(2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103927182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).