3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylbenzamide

C14H21N3O2 — CID 119711747

IUPAC3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C14H21N3O2/c1-8(2)6-11(15)14(19)17-12-7-10(13(16)18)5-4-9(12)3/h4-5,7-8,11H,6,15H2,1-3H3,(H2,16,18)(H,17,19)/t11-/m0/s1
InChIKeyHGSSPUHVEQQQEY-NSHDSACASA-N
MW263.34 g/mol
LogP1.41
Rot. Bonds5

About 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylbenzamide

3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylbenzamide (PubChem CID 119711747) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylbenzamide
PubChem CID119711747
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C14H21N3O2/c1-8(2)6-11(15)14(19)17-12-7-10(13(16)18)5-4-9(12)3/h4-5,7-8,11H,6,15H2,1-3H3,(H2,16,18)(H,17,19)/t11-/m0/s1
InChIKeyHGSSPUHVEQQQEY-NSHDSACASA-N
XLogP1.41
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,4-dimethylbenzamide
CID 61179907
3-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzamide
CID 104902798
2-amino-N-(2,5-dimethylphenyl)-4-methylpentanamide
CID 24690389
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methoxybenzamide
CID 61179555
2-amino-N-(5-bromo-2-methylphenyl)-4-methylpentanamide
CID 43712543
3-[(2-amino-4-methylpentanoyl)amino]-5-fluoro-4-methylbenzamide
CID 43713949
(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide
CID 22691032
(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide;hydrochloride
CID 119670479
(2S)-2-amino-4-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]pentanamide
CID 61155453
4-(2-aminobutanoylamino)-3-methylbenzamide
CID 43706667
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
CID 61180473
2-amino-N-[5-(ethylcarbamoyl)-2-methylphenyl]butanediamide
CID 60849802

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylbenzamide?
The IUPAC name of 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylbenzamide (CID 119711747) is 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylbenzamide.
What is the SMILES notation for 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylbenzamide?
The canonical SMILES for 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1NC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylbenzamide?
The InChIKey is HGSSPUHVEQQQEY-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O2/c1-8(2)6-11(15)14(19)17-12-7-10(13(16)18)5-4-9(12)3/h4-5,7-8,11H,6,15H2,1-3H3,(H2,16,18)(H,17,19)/t11-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylbenzamide?
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylbenzamide has a molecular weight of 263.34 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylbenzamide is sourced from PubChem (CID 119711747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).