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

C15H23N3O2 — CID 119719988

IUPAC3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CNC(=O)[C@@H](N)CC(C)C)c1
InChIInChI=1S/C15H23N3O2/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)/t13-/m0/s1
InChIKeyWBCZZRULIQETAL-ZDUSSCGKSA-N
MW277.37 g/mol
LogP1.04
Rot. Bonds6

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

3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide (PubChem CID 119719988) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide
PubChem CID119719988
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CNC(=O)[C@@H](N)CC(C)C)c1
InChIInChI=1S/C15H23N3O2/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)/t13-/m0/s1
InChIKeyWBCZZRULIQETAL-ZDUSSCGKSA-N
XLogP1.04
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide;hydrochloride
CID 119719987
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
N-methyl-3-[(2-phenylbutanoylamino)methyl]benzamide
CID 46592660
(2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide
CID 119867379
3-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287338
(2S)-2-amino-N-[[3-[2-(ethylamino)-2-oxoethoxy]phenyl]methyl]-4-methylpentanamide
CID 119740412
3-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]-N-methylbenzamide
CID 55795951
2-amino-4-methyl-N-(naphthalen-1-ylmethyl)pentanamide
CID 62368287
2-amino-4-methyl-N-(thiophen-3-ylmethyl)pentanamide
CID 63246547
3-[[[(2R)-2-aminopentanoyl]amino]methyl]benzamide
CID 103795148

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide (CID 119719988) is 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide is CNC(=O)c1cccc(CNC(=O)[C@@H](N)CC(C)C)c1.
What is the InChIKey of 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide?
The InChIKey is WBCZZRULIQETAL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23N3O2/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)/t13-/m0/s1.
What are the key properties of 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide?
3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide has a molecular weight of 277.37 g/mol, XLogP of 1.04, 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 is sourced from PubChem (CID 119719988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).