4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide

C12H17N3O2 — CID 22690703

IUPAC4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C12H17N3O2/c1-7(2)10(13)12(17)15-9-5-3-8(4-6-9)11(14)16/h3-7,10H,13H2,1-2H3,(H2,14,16)(H,15,17)/t10-/m0/s1
InChIKeyBIJMTERYEPADEC-JTQLQIEISA-N
MW235.29 g/mol
LogP0.71
Rot. Bonds4

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

4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide (PubChem CID 22690703) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide
PubChem CID22690703
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C12H17N3O2/c1-7(2)10(13)12(17)15-9-5-3-8(4-6-9)11(14)16/h3-7,10H,13H2,1-2H3,(H2,14,16)(H,15,17)/t10-/m0/s1
InChIKeyBIJMTERYEPADEC-JTQLQIEISA-N
XLogP0.71
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-amino-3-methylpentanoyl)amino]benzamide
CID 24711827
4-[[(2R)-2-amino-3-methylbutanoyl]amino]-N-methylbenzamide
CID 79011407
4-[(3-amino-2-methylbutanoyl)amino]benzamide
CID 113416058
2-amino-3-methyl-N-phenylbutanamide;hydrochloride
CID 53409039
4-[[(2S)-2-chloropropanoyl]amino]benzamide
CID 2118148
2-amino-N-(4-chlorophenyl)-3-methylbutanamide
CID 18994324
(2R)-2-amino-N-[4-(2,2-dimethylpropanoylamino)phenyl]-3-methylbutanamide
CID 79011946
4-[2-(carbamoylamino)propanoylamino]benzamide
CID 24640882
(2R)-N-(3-acetylphenyl)-2-amino-3-methylbutanamide
CID 79013260
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782484
(2S)-2-amino-N-[3-(carbamoylamino)phenyl]-3-methylbutanamide;hydrochloride
CID 119277862
2-amino-3-methyl-N-(4-propan-2-yloxyphenyl)butanamide;hydrochloride
CID 119280468

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide?
The IUPAC name of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide (CID 22690703) is 4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide is CC(C)[C@H](N)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide?
The InChIKey is BIJMTERYEPADEC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O2/c1-7(2)10(13)12(17)15-9-5-3-8(4-6-9)11(14)16/h3-7,10H,13H2,1-2H3,(H2,14,16)(H,15,17)/t10-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide?
4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide has a molecular weight of 235.29 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide is sourced from PubChem (CID 22690703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).