3-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride

C15H23ClN4O3 — CID 119318176

IUPAC3-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)Nc1cccc(C(=O)NCCC(N)=O)c1.Cl
InChIInChI=1S/C15H22N4O3.ClH/c1-9(2)13(17)15(22)19-11-5-3-4-10(8-11)14(21)18-7-6-12(16)20;/h3-5,8-9,13H,6-7,17H2,1-2H3,(H2,16,20)(H,18,21)(H,19,22);1H/t13-;/m0./s1
InChIKeyJHMBTDSXFJCGJS-ZOWNYOTGSA-N
MW342.83 g/mol
LogP0.64
Rot. Bonds7

About 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride

3-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride (PubChem CID 119318176) has the molecular formula C15H23ClN4O3 and a molecular weight of 342.83 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride
PubChem CID119318176
Molecular FormulaC15H23ClN4O3
Molecular Weight342.83 g/mol
Exact Mass342.15
IUPAC Name3-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)Nc1cccc(C(=O)NCCC(N)=O)c1.Cl
InChIInChI=1S/C15H22N4O3.ClH/c1-9(2)13(17)15(22)19-11-5-3-4-10(8-11)14(21)18-7-6-12(16)20;/h3-5,8-9,13H,6-7,17H2,1-2H3,(H2,16,20)(H,18,21)(H,19,22);1H/t13-;/m0./s1
InChIKeyJHMBTDSXFJCGJS-ZOWNYOTGSA-N
XLogP0.64
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-amino-3-methylbutanoyl)amino]-N-propylbenzamide
CID 43700232
3-[[(2R)-2-amino-3-methylbutanoyl]amino]-N-propylbenzamide
CID 79011822
(2R)-N-(3-acetylphenyl)-2-amino-3-methylbutanamide
CID 79013260
(2S)-2-amino-N-[3-(carbamoylamino)phenyl]-3-methylbutanamide;hydrochloride
CID 119277862
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride
CID 119714323
N-(3-aminobutyl)-3-(carbamoylamino)benzamide
CID 119496000
methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride
CID 119277502
2-amino-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-methylbutanamide;hydrochloride
CID 119277909
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-methylbutanamide
CID 79011495
(2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide
CID 61179301
2-amino-3-methyl-N-phenylbutanamide;hydrochloride
CID 53409039
(2R)-2-amino-3-methyl-N-(3-propan-2-ylphenyl)butanamide
CID 28973657

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride?
The IUPAC name of 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride (CID 119318176) is 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride.
What is the SMILES notation for 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride?
The canonical SMILES for 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride is CC(C)[C@H](N)C(=O)Nc1cccc(C(=O)NCCC(N)=O)c1.Cl.
What is the InChIKey of 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride?
The InChIKey is JHMBTDSXFJCGJS-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H22N4O3.ClH/c1-9(2)13(17)15(22)19-11-5-3-4-10(8-11)14(21)18-7-6-12(16)20;/h3-5,8-9,13H,6-7,17H2,1-2H3,(H2,16,20)(H,18,21)(H,19,22);1H/t13-;/m0./s1.
What are the key properties of 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride?
3-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride has a molecular weight of 342.83 g/mol, XLogP of 0.64, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride is sourced from PubChem (CID 119318176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).