3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide

C14H20N2O2 — CID 163583328

IUPAC3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide
SMILESCC(=O)[C@H](CC(C)C)NC(=O)c1cccc(N)c1
InChIInChI=1S/C14H20N2O2/c1-9(2)7-13(10(3)17)16-14(18)11-5-4-6-12(15)8-11/h4-6,8-9,13H,7,15H2,1-3H3,(H,16,18)/t13-/m0/s1
InChIKeyGJKIKKRNTAWIMM-ZDUSSCGKSA-N
MW248.33 g/mol
LogP2.00
Rot. Bonds5

About 3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide

3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide (PubChem CID 163583328) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide.

Molecular Properties

Compound Name3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide
PubChem CID163583328
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide
SMILESCC(=O)[C@H](CC(C)C)NC(=O)c1cccc(N)c1
InChIInChI=1S/C14H20N2O2/c1-9(2)7-13(10(3)17)16-14(18)11-5-4-6-12(15)8-11/h4-6,8-9,13H,7,15H2,1-3H3,(H,16,18)/t13-/m0/s1
InChIKeyGJKIKKRNTAWIMM-ZDUSSCGKSA-N
XLogP2.00
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
3-amino-N-(3-methyl-1-phenylbutyl)benzamide;hydrochloride
CID 119689331
3-amino-N-[(2S)-butan-2-yl]benzamide
CID 42427278
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate
CID 91203599
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434
(2R)-2-[(3-carbamoylbenzoyl)amino]-4-methylpentanoic acid
CID 78975452
methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate
CID 82546362
4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
CID 61156819
3-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]benzamide
CID 119817771
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
ethyl 2-benzamido-4-methylpentanoate
CID 12773376

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide?
The IUPAC name of 3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide (CID 163583328) is 3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide.
What is the SMILES notation for 3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide?
The canonical SMILES for 3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide is CC(=O)[C@H](CC(C)C)NC(=O)c1cccc(N)c1.
What is the InChIKey of 3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide?
The InChIKey is GJKIKKRNTAWIMM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9(2)7-13(10(3)17)16-14(18)11-5-4-6-12(15)8-11/h4-6,8-9,13H,7,15H2,1-3H3,(H,16,18)/t13-/m0/s1.
What are the key properties of 3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide?
3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide has a molecular weight of 248.33 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide is sourced from PubChem (CID 163583328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).