(2S)-2-amino-3,3-dimethyl-N-(thian-4-ylmethyl)butanamide;hydrochloride

C12H25ClN2OS — CID 119756562

IUPAC(2S)-2-amino-3,3-dimethyl-N-(thian-4-ylmethyl)butanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCC1CCSCC1.Cl
InChIInChI=1S/C12H24N2OS.ClH/c1-12(2,3)10(13)11(15)14-8-9-4-6-16-7-5-9;/h9-10H,4-8,13H2,1-3H3,(H,14,15);1H/t10-;/m1./s1
InChIKeyKEQCIJPUGIYCLK-HNCPQSOCSA-N
MW280.86 g/mol
LogP2.04
Rot. Bonds3

About (2S)-2-amino-3,3-dimethyl-N-(thian-4-ylmethyl)butanamide;hydrochloride

(2S)-2-amino-3,3-dimethyl-N-(thian-4-ylmethyl)butanamide;hydrochloride (PubChem CID 119756562) has the molecular formula C12H25ClN2OS and a molecular weight of 280.86 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-(thian-4-ylmethyl)butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-(thian-4-ylmethyl)butanamide;hydrochloride
PubChem CID119756562
Molecular FormulaC12H25ClN2OS
Molecular Weight280.86 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-(thian-4-ylmethyl)butanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCC1CCSCC1.Cl
InChIInChI=1S/C12H24N2OS.ClH/c1-12(2,3)10(13)11(15)14-8-9-4-6-16-7-5-9;/h9-10H,4-8,13H2,1-3H3,(H,14,15);1H/t10-;/m1./s1
InChIKeyKEQCIJPUGIYCLK-HNCPQSOCSA-N
XLogP2.04
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.86
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(cyclooctylmethyl)-3,3-dimethylbutanamide;hydrochloride
CID 119741871
2-methyl-N-(thian-4-ylmethyl)propanamide
CID 115625101
(2S)-2-amino-3-methyl-N-(thian-4-ylmethyl)pentanamide
CID 67292005
(2S)-2-amino-3,3-dimethyl-N-(thian-4-yl)butanamide
CID 103810218
(2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide
CID 61158739
(2S)-2-amino-3,3-dimethyl-N-[(2-propan-2-yloxolan-3-yl)methyl]butanamide;hydrochloride
CID 119819182
(2R)-2-amino-N-(3-cyclopropylpropyl)-3,3-dimethylbutanamide
CID 104876667
N-(thian-4-ylmethyl)acetamide
CID 91415666
3-amino-3-hydroxyimino-2-methyl-N-(thian-4-ylmethyl)propanamide
CID 104866186
(2R)-2-amino-3,3-dimethyl-N-(thiolan-3-yl)butanamide
CID 103063073
(2S)-2-amino-N-(cyclopropylmethyl)-3-hydroxypropanamide
CID 70262272
(2R)-2-amino-3,3-dimethyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]butanamide
CID 103930174

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(thian-4-ylmethyl)butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(thian-4-ylmethyl)butanamide;hydrochloride (CID 119756562) is (2S)-2-amino-3,3-dimethyl-N-(thian-4-ylmethyl)butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-(thian-4-ylmethyl)butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-(thian-4-ylmethyl)butanamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)NCC1CCSCC1.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-(thian-4-ylmethyl)butanamide;hydrochloride?
The InChIKey is KEQCIJPUGIYCLK-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H24N2OS.ClH/c1-12(2,3)10(13)11(15)14-8-9-4-6-16-7-5-9;/h9-10H,4-8,13H2,1-3H3,(H,14,15);1H/t10-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-(thian-4-ylmethyl)butanamide;hydrochloride?
(2S)-2-amino-3,3-dimethyl-N-(thian-4-ylmethyl)butanamide;hydrochloride has a molecular weight of 280.86 g/mol, XLogP of 2.04, 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-(thian-4-ylmethyl)butanamide;hydrochloride is sourced from PubChem (CID 119756562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).