2-[[(2S,3S)-3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanamide;hydrochloride

C15H23ClN2O2S — CID 18343380

IUPAC2-[[(2S,3S)-3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanamide;hydrochloride
SMILESCC(S[C@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N)C(N)=O.Cl
InChIInChI=1S/C15H22N2O2S.ClH/c1-8(14(17)19)20-12-6-9-4-5-10(18)7-11(9)15(2,3)13(12)16;/h4-5,7-8,12-13,18H,6,16H2,1-3H3,(H2,17,19);1H/t8?,12-,13+;/m0./s1
InChIKeySAFOSJPUVMBKAI-FGEDJMNYSA-N
MW330.88 g/mol
LogP1.95
Rot. Bonds3

About 2-[[(2S,3S)-3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanamide;hydrochloride

2-[[(2S,3S)-3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanamide;hydrochloride (PubChem CID 18343380) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanamide;hydrochloride.

Molecular Properties

Compound Name2-[[(2S,3S)-3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanamide;hydrochloride
PubChem CID18343380
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name2-[[(2S,3S)-3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanamide;hydrochloride
SMILESCC(S[C@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N)C(N)=O.Cl
InChIInChI=1S/C15H22N2O2S.ClH/c1-8(14(17)19)20-12-6-9-4-5-10(18)7-11(9)15(2,3)13(12)16;/h4-5,7-8,12-13,18H,6,16H2,1-3H3,(H2,17,19);1H/t8?,12-,13+;/m0./s1
InChIKeySAFOSJPUVMBKAI-FGEDJMNYSA-N
XLogP1.95
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanamide;hydrochloride?
The IUPAC name of 2-[[(2S,3S)-3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanamide;hydrochloride (CID 18343380) is 2-[[(2S,3S)-3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanamide;hydrochloride.
What is the SMILES notation for 2-[[(2S,3S)-3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanamide;hydrochloride?
The canonical SMILES for 2-[[(2S,3S)-3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanamide;hydrochloride is CC(S[C@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N)C(N)=O.Cl.
What is the InChIKey of 2-[[(2S,3S)-3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanamide;hydrochloride?
The InChIKey is SAFOSJPUVMBKAI-FGEDJMNYSA-N. The full InChI is InChI=1S/C15H22N2O2S.ClH/c1-8(14(17)19)20-12-6-9-4-5-10(18)7-11(9)15(2,3)13(12)16;/h4-5,7-8,12-13,18H,6,16H2,1-3H3,(H2,17,19);1H/t8?,12-,13+;/m0./s1.
What are the key properties of 2-[[(2S,3S)-3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanamide;hydrochloride?
2-[[(2S,3S)-3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanamide;hydrochloride has a molecular weight of 330.88 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanamide;hydrochloride is sourced from PubChem (CID 18343380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).