5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide

C12H16FN3O2 — CID 61180405

IUPAC5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C12H16FN3O2/c1-6(2)10(14)12(18)16-7-3-4-9(13)8(5-7)11(15)17/h3-6,10H,14H2,1-2H3,(H2,15,17)(H,16,18)/t10-/m0/s1
InChIKeyAUQNHXHNABDQNL-JTQLQIEISA-N
MW253.28 g/mol
LogP0.85
Rot. Bonds4

About 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide

5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide (PubChem CID 61180405) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide
PubChem CID61180405
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C12H16FN3O2/c1-6(2)10(14)12(18)16-7-3-4-9(13)8(5-7)11(15)17/h3-6,10H,14H2,1-2H3,(H2,15,17)(H,16,18)/t10-/m0/s1
InChIKeyAUQNHXHNABDQNL-JTQLQIEISA-N
XLogP0.85
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-amino-3-methylbutanoyl)amino]-2-fluorobenzamide
CID 43706561
5-(2-aminopropanoylamino)-2-fluorobenzamide
CID 43706569
3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897829
5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-fluorobenzamide
CID 61180404
(2R)-2-amino-N-(3-bromo-4-fluorophenyl)-3-methylbutanamide
CID 104778265
5-[[(2S)-2-aminopentanoyl]amino]-2-fluorobenzamide
CID 107568539
5-[(6-amino-2-methylheptanoyl)amino]-2-fluorobenzamide
CID 65290752
5-(3-aminobutanoylamino)-2-fluorobenzamide
CID 60837810
2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide
CID 43712924
2-amino-N-(4-chloro-3-fluorophenyl)-3-methylbutanamide
CID 43708823
5-[(2-amino-2-phenylacetyl)amino]-2-fluorobenzamide
CID 43706567
2-amino-N-(4-bromo-3-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119280061

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide?
The IUPAC name of 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide (CID 61180405) is 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide.
What is the SMILES notation for 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide?
The canonical SMILES for 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide is CC(C)[C@H](N)C(=O)Nc1ccc(F)c(C(N)=O)c1.
What is the InChIKey of 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide?
The InChIKey is AUQNHXHNABDQNL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-6(2)10(14)12(18)16-7-3-4-9(13)8(5-7)11(15)17/h3-6,10H,14H2,1-2H3,(H2,15,17)(H,16,18)/t10-/m0/s1.
What are the key properties of 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide?
5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide has a molecular weight of 253.28 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide is sourced from PubChem (CID 61180405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).