(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide;hydrochloride

C14H21ClN2OS2 — CID 119326352

IUPAC(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)NCC1CSCCS1
InChIInChI=1S/C14H20N2OS2.ClH/c15-13(8-11-4-2-1-3-5-11)14(17)16-9-12-10-18-6-7-19-12;/h1-5,12-13H,6-10,15H2,(H,16,17);1H/t12?,13-;/m0./s1
InChIKeySHVCYPPWYAUWCE-ZEDZUCNESA-N
MW332.92 g/mol
LogP1.94
Rot. Bonds5

About (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide;hydrochloride

(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide;hydrochloride (PubChem CID 119326352) has the molecular formula C14H21ClN2OS2 and a molecular weight of 332.92 g/mol. Its IUPAC name is (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide;hydrochloride
PubChem CID119326352
Molecular FormulaC14H21ClN2OS2
Molecular Weight332.92 g/mol
Exact Mass332.08
IUPAC Name(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)NCC1CSCCS1
InChIInChI=1S/C14H20N2OS2.ClH/c15-13(8-11-4-2-1-3-5-11)14(17)16-9-12-10-18-6-7-19-12;/h1-5,12-13H,6-10,15H2,(H,16,17);1H/t12?,13-;/m0./s1
InChIKeySHVCYPPWYAUWCE-ZEDZUCNESA-N
XLogP1.94
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.92
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide
CID 103797022
(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-(1H-indol-3-yl)propanamide
CID 119957436
(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-4-methylpentanamide;hydrochloride
CID 119788294
(2R)-2-amino-N-(1,4-dithian-2-ylmethyl)butanamide
CID 104866324
(2R)-2-amino-N-(1,4-dithian-2-ylmethyl)propanamide;hydrochloride
CID 119326363
(2S)-2-amino-N-(cyclohexylmethyl)-3-phenylpropanamide;hydrochloride
CID 119262630
(2S)-2-amino-N-[(2-methylcyclopropyl)methyl]-3-phenylpropanamide
CID 103795240
(2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide
CID 104984623
2-amino-N-ethyl-3-phenylpropanamide;hydrochloride
CID 53409094
(2S)-2-amino-N-(2-cyclopentylethyl)-3-phenylpropanamide;hydrochloride
CID 119289813
2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide;trihydrochloride
CID 119903237
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide;hydrochloride (CID 119326352) is (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide;hydrochloride is Cl.N[C@@H](Cc1ccccc1)C(=O)NCC1CSCCS1.
What is the InChIKey of (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide;hydrochloride?
The InChIKey is SHVCYPPWYAUWCE-ZEDZUCNESA-N. The full InChI is InChI=1S/C14H20N2OS2.ClH/c15-13(8-11-4-2-1-3-5-11)14(17)16-9-12-10-18-6-7-19-12;/h1-5,12-13H,6-10,15H2,(H,16,17);1H/t12?,13-;/m0./s1.
What are the key properties of (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide;hydrochloride?
(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide;hydrochloride has a molecular weight of 332.92 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 119326352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).