4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride

C15H24ClN3O2S — CID 119298483

IUPAC4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(C(=O)NC(C)C)cc1.Cl
InChIInChI=1S/C15H23N3O2S.ClH/c1-10(2)17-14(19)11-4-6-12(7-5-11)18-15(20)13(16)8-9-21-3;/h4-7,10,13H,8-9,16H2,1-3H3,(H,17,19)(H,18,20);1H/t13-;/m0./s1
InChIKeyDXPUBTCPBNLXIG-ZOWNYOTGSA-N
MW345.90 g/mol
LogP2.27
Rot. Bonds7

About 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride

4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride (PubChem CID 119298483) has the molecular formula C15H24ClN3O2S and a molecular weight of 345.90 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride
PubChem CID119298483
Molecular FormulaC15H24ClN3O2S
Molecular Weight345.90 g/mol
Exact Mass345.13
IUPAC Name4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(C(=O)NC(C)C)cc1.Cl
InChIInChI=1S/C15H23N3O2S.ClH/c1-10(2)17-14(19)11-4-6-12(7-5-11)18-15(20)13(16)8-9-21-3;/h4-7,10,13H,8-9,16H2,1-3H3,(H,17,19)(H,18,20);1H/t13-;/m0./s1
InChIKeyDXPUBTCPBNLXIG-ZOWNYOTGSA-N
XLogP2.27
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide
CID 61180699
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-dimethylbenzamide
CID 104907166
N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278734
(2S)-2-amino-4-methylsulfanyl-N-[4-(propan-2-yloxymethyl)phenyl]butanamide
CID 119300044
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
(2R)-2-amino-N-(4-butan-2-ylphenyl)-4-methylsulfanylbutanamide
CID 104907160
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907564
(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 61149114
(2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride
CID 119311042
(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119319638

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride?
The IUPAC name of 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride (CID 119298483) is 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride.
What is the SMILES notation for 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride?
The canonical SMILES for 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1ccc(C(=O)NC(C)C)cc1.Cl.
What is the InChIKey of 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride?
The InChIKey is DXPUBTCPBNLXIG-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H23N3O2S.ClH/c1-10(2)17-14(19)11-4-6-12(7-5-11)18-15(20)13(16)8-9-21-3;/h4-7,10,13H,8-9,16H2,1-3H3,(H,17,19)(H,18,20);1H/t13-;/m0./s1.
What are the key properties of 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride?
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride has a molecular weight of 345.90 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 119298483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).