(2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride

C12H25ClN2OS — CID 119809936

IUPAC(2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride
SMILESCC1(CNC(=O)[C@@H](N)C(C)(C)C)CCCS1.Cl
InChIInChI=1S/C12H24N2OS.ClH/c1-11(2,3)9(13)10(15)14-8-12(4)6-5-7-16-12;/h9H,5-8,13H2,1-4H3,(H,14,15);1H/t9-,12?;/m1./s1
InChIKeyLVMUOKIEWLWGEA-SWHRJYHISA-N
MW280.87 g/mol
LogP2.18
Rot. Bonds3

About (2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride

(2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride (PubChem CID 119809936) has the molecular formula C12H25ClN2OS and a molecular weight of 280.87 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride
PubChem CID119809936
Molecular FormulaC12H25ClN2OS
Molecular Weight280.87 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride
SMILESCC1(CNC(=O)[C@@H](N)C(C)(C)C)CCCS1.Cl
InChIInChI=1S/C12H24N2OS.ClH/c1-11(2,3)9(13)10(15)14-8-12(4)6-5-7-16-12;/h9H,5-8,13H2,1-4H3,(H,14,15);1H/t9-,12?;/m1./s1
InChIKeyLVMUOKIEWLWGEA-SWHRJYHISA-N
XLogP2.18
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.87
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-[(2-methylthiolan-2-yl)methyl]pentanamide
CID 80736795
2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid
CID 114898811
4-amino-N-[(2-methylthiolan-2-yl)methyl]pentanamide;hydrochloride
CID 120563633
(2S)-2-amino-3-methyl-N-[2-[(2-methylthiolan-2-yl)methylamino]-2-oxoethyl]butanamide
CID 82961485
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
2-amino-N-[(1-hydroxycyclopentyl)methyl]-3,3-dimethylbutanamide
CID 77210747
(2S)-2-amino-3,3-dimethyl-N-[(2-methyloxolan-2-yl)methyl]butanamide;hydrochloride
CID 119782236
2-amino-N-[(1-hydroxycycloheptyl)methyl]-3,3-dimethylbutanamide
CID 77056764
3-amino-N-[(2-methylthiolan-2-yl)methyl]propanamide
CID 80737620
2,2,2-trifluoroethyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 80528058
3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid
CID 80744273
(2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119801888

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride (CID 119809936) is (2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride is CC1(CNC(=O)[C@@H](N)C(C)(C)C)CCCS1.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride?
The InChIKey is LVMUOKIEWLWGEA-SWHRJYHISA-N. The full InChI is InChI=1S/C12H24N2OS.ClH/c1-11(2,3)9(13)10(15)14-8-12(4)6-5-7-16-12;/h9H,5-8,13H2,1-4H3,(H,14,15);1H/t9-,12?;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride has a molecular weight of 280.87 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride is sourced from PubChem (CID 119809936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).