3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide;hydrochloride

C15H24ClN3O2 — CID 119719987

IUPAC3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide;hydrochloride
SMILESCNC(=O)c1cccc(CNC(=O)[C@@H](N)CC(C)C)c1.Cl
InChIInChI=1S/C15H23N3O2.ClH/c1-10(2)7-13(16)15(20)18-9-11-5-4-6-12(8-11)14(19)17-3;/h4-6,8,10,13H,7,9,16H2,1-3H3,(H,17,19)(H,18,20);1H/t13-;/m0./s1
InChIKeyYHDTYOJFCLLNNC-ZOWNYOTGSA-N
MW313.83 g/mol
LogP1.46
Rot. Bonds6

About 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide;hydrochloride

3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide;hydrochloride (PubChem CID 119719987) has the molecular formula C15H24ClN3O2 and a molecular weight of 313.83 g/mol. Its IUPAC name is 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide;hydrochloride
PubChem CID119719987
Molecular FormulaC15H24ClN3O2
Molecular Weight313.83 g/mol
Exact Mass313.16
IUPAC Name3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide;hydrochloride
SMILESCNC(=O)c1cccc(CNC(=O)[C@@H](N)CC(C)C)c1.Cl
InChIInChI=1S/C15H23N3O2.ClH/c1-10(2)7-13(16)15(20)18-9-11-5-4-6-12(8-11)14(19)17-3;/h4-6,8,10,13H,7,9,16H2,1-3H3,(H,17,19)(H,18,20);1H/t13-;/m0./s1
InChIKeyYHDTYOJFCLLNNC-ZOWNYOTGSA-N
XLogP1.46
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide
CID 119719988
3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119719774
3-[[(2-amino-3-methylpentanoyl)amino]methyl]-N-methylbenzamide
CID 119719976
2-amino-N-[(3-methoxyphenyl)methyl]-4-methylpentanamide
CID 60873373
3-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287338
N-methyl-3-[(2-phenylbutanoylamino)methyl]benzamide
CID 46592660
3-[[[(2S)-2-aminopropanoyl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide;hydrochloride
CID 119289031
3-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287336
3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-N-propylbenzamide;hydrochloride
CID 119287362
(2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide
CID 119867379
methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride
CID 120992458
3-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-cyclopropylbenzamide;hydrochloride
CID 119296114

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide;hydrochloride?
The IUPAC name of 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide;hydrochloride (CID 119719987) is 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide;hydrochloride?
The canonical SMILES for 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide;hydrochloride is CNC(=O)c1cccc(CNC(=O)[C@@H](N)CC(C)C)c1.Cl.
What is the InChIKey of 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide;hydrochloride?
The InChIKey is YHDTYOJFCLLNNC-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H23N3O2.ClH/c1-10(2)7-13(16)15(20)18-9-11-5-4-6-12(8-11)14(19)17-3;/h4-6,8,10,13H,7,9,16H2,1-3H3,(H,17,19)(H,18,20);1H/t13-;/m0./s1.
What are the key properties of 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide;hydrochloride?
3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide;hydrochloride has a molecular weight of 313.83 g/mol, XLogP of 1.46, 6 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]methyl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 119719987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).