(2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid

C12H15FN2O3 — CID 103869089

IUPAC(2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(N)cc1F)C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-6(2)10(12(17)18)15-11(16)8-4-3-7(14)5-9(8)13/h3-6,10H,14H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeySMYADSJWVZOSCB-JTQLQIEISA-N
MW254.26 g/mol
LogP1.25
Rot. Bonds4

About (2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid

(2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 103869089) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is (2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
PubChem CID103869089
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name(2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(N)cc1F)C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-6(2)10(12(17)18)15-11(16)8-4-3-7(14)5-9(8)13/h3-6,10H,14H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeySMYADSJWVZOSCB-JTQLQIEISA-N
XLogP1.25
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.25
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-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid
CID 107794763
3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid
CID 107794801
4-amino-2-fluoro-N-[(1S)-1-pyridin-4-ylethyl]benzamide
CID 107794749
4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 113342355
methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate
CID 43408111
4-amino-N-[(1R)-1-cyclohexylethyl]-2-fluorobenzamide
CID 94431767
4-amino-2-fluoro-N-(2,3,3-trimethylbutyl)benzamide
CID 83142817
2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 80504248
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid
CID 30117592
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
4-amino-2-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzamide
CID 107794747
2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoic acid
CID 43185169

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid (CID 103869089) is (2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc(N)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is SMYADSJWVZOSCB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-6(2)10(12(17)18)15-11(16)8-4-3-7(14)5-9(8)13/h3-6,10H,14H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 103869089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).