(2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride

C5H13Cl2NO2S — CID 88518958

IUPAC(2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride
SMILESCN(C)[C@@H](CS)C(=O)O.Cl.Cl
InChIInChI=1S/C5H11NO2S.2ClH/c1-6(2)4(3-9)5(7)8;;/h4,9H,3H2,1-2H3,(H,7,8);2*1H/t4-;;/m0../s1
InChIKeyFUFAXRNRSVWMMW-FHNDMYTFSA-N
MW222.14 g/mol
LogP0.77
Rot. Bonds3

About (2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride

(2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride (PubChem CID 88518958) has the molecular formula C5H13Cl2NO2S and a molecular weight of 222.14 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride
PubChem CID88518958
Molecular FormulaC5H13Cl2NO2S
Molecular Weight222.14 g/mol
Exact Mass221.00
IUPAC Name(2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride
SMILESCN(C)[C@@H](CS)C(=O)O.Cl.Cl
InChIInChI=1S/C5H11NO2S.2ClH/c1-6(2)4(3-9)5(7)8;;/h4,9H,3H2,1-2H3,(H,7,8);2*1H/t4-;;/m0../s1
InChIKeyFUFAXRNRSVWMMW-FHNDMYTFSA-N
XLogP0.77
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-3-hydroxypropanoic acid;hydrochloride
CID 87309303
2-[bis(sulfanyl)amino]-3-sulfanylpropanoic acid
CID 87509294
(2S)-2-(dimethylamino)-4-methylpentanoic acid;hydrochloride
CID 138393753
2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid
CID 175074157
2-(dimethylamino)-4-methoxy-4-methylpentanoic acid
CID 106676156
(2R)-2-[silyl(sulfido)amino]-3-sulfanylpropanoic acid
CID 131739546
2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride
CID 174907487
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
2-(dimethylamino)pentadecanoic acid;hydrochloride
CID 87499144
(2S)-2-(dimethylamino)propanoic acid;hydrochloride
CID 71350321
2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid
CID 87411816
2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid
CID 87746607

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride?
The IUPAC name of (2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride (CID 88518958) is (2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride.
What is the SMILES notation for (2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride?
The canonical SMILES for (2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride is CN(C)[C@@H](CS)C(=O)O.Cl.Cl.
What is the InChIKey of (2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride?
The InChIKey is FUFAXRNRSVWMMW-FHNDMYTFSA-N. The full InChI is InChI=1S/C5H11NO2S.2ClH/c1-6(2)4(3-9)5(7)8;;/h4,9H,3H2,1-2H3,(H,7,8);2*1H/t4-;;/m0../s1.
What are the key properties of (2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride?
(2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride has a molecular weight of 222.14 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride is sourced from PubChem (CID 88518958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).