(2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride

C15H23ClN2OS2 — CID 119692131

IUPAC(2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cccc(C2SCCS2)c1.Cl
InChIInChI=1S/C15H22N2OS2.ClH/c1-15(2,3)12(16)13(18)17-11-6-4-5-10(9-11)14-19-7-8-20-14;/h4-6,9,12,14H,7-8,16H2,1-3H3,(H,17,18);1H/t12-;/m1./s1
InChIKeyAUDVOTGOINAQRI-UTONKHPSSA-N
MW346.95 g/mol
LogP3.90
Rot. Bonds3

About (2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119692131) has the molecular formula C15H23ClN2OS2 and a molecular weight of 346.95 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119692131
Molecular FormulaC15H23ClN2OS2
Molecular Weight346.95 g/mol
Exact Mass346.09
IUPAC Name(2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cccc(C2SCCS2)c1.Cl
InChIInChI=1S/C15H22N2OS2.ClH/c1-15(2,3)12(16)13(18)17-11-6-4-5-10(9-11)14-19-7-8-20-14;/h4-6,9,12,14H,7-8,16H2,1-3H3,(H,17,18);1H/t12-;/m1./s1
InChIKeyAUDVOTGOINAQRI-UTONKHPSSA-N
XLogP3.90
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.95
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;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-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride
CID 120983933
3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride
CID 119692147
2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(oxan-4-yl)acetamide
CID 120784582
N-(3-acetamidophenyl)-2-amino-3,3-dimethylbutanamide
CID 76891982
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide
CID 78811150
(2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670393
2-amino-N-[3-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76888107
(2S)-2-amino-3,3-dimethyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119686872
(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 119671133
3-[(2-amino-3,3-dimethylbutanoyl)amino]-N,N-dimethylbenzamide
CID 76887735
2-amino-N-[3-(difluoromethoxy)phenyl]-3,3-dimethylbutanamide
CID 76887533
(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride
CID 119743912

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride (CID 119692131) is (2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)Nc1cccc(C2SCCS2)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is AUDVOTGOINAQRI-UTONKHPSSA-N. The full InChI is InChI=1S/C15H22N2OS2.ClH/c1-15(2,3)12(16)13(18)17-11-6-4-5-10(9-11)14-19-7-8-20-14;/h4-6,9,12,14H,7-8,16H2,1-3H3,(H,17,18);1H/t12-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 346.95 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119692131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).