2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid

C12H15FN2O3 — CID 61158303

IUPAC2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid
SMILESCC(C)[C@H](N)C(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-6(2)10(14)11(16)15-9-5-7(13)3-4-8(9)12(17)18/h3-6,10H,14H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyMYUPPOMROKLROH-JTQLQIEISA-N
MW254.26 g/mol
LogP1.45
Rot. Bonds4

About 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid

2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid (PubChem CID 61158303) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid
PubChem CID61158303
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid
SMILESCC(C)[C@H](N)C(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-6(2)10(14)11(16)15-9-5-7(13)3-4-8(9)12(17)18/h3-6,10H,14H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyMYUPPOMROKLROH-JTQLQIEISA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-amino-3-methylbutanoyl)amino]-4-fluorobenzoic acid
CID 61158299
2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid
CID 78973510
2-(2-aminobutanoylamino)-4-fluorobenzoic acid
CID 61156854
4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185795
2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid
CID 104829407
(2R)-2-amino-N-(2-chloro-4-fluorophenyl)-3-methylbutanamide
CID 29080421
4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid
CID 61183430
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid
CID 61406263
4-fluoro-2-(2-propylpentanoylamino)benzoic acid
CID 82984973
(2R)-2-amino-N-(4-fluoro-2-methoxyphenyl)-3-methylbutanamide
CID 79013529
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide
CID 61179807
4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61157031

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid?
The IUPAC name of 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid (CID 61158303) is 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid is CC(C)[C@H](N)C(=O)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid?
The InChIKey is MYUPPOMROKLROH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-6(2)10(14)11(16)15-9-5-7(13)3-4-8(9)12(17)18/h3-6,10H,14H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid?
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 61158303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).