(2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride

C7H16ClNO2S — CID 87312397

IUPAC(2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride
SMILESCC(C)CN[C@H](CS)C(=O)O.Cl
InChIInChI=1S/C7H15NO2S.ClH/c1-5(2)3-8-6(4-11)7(9)10;/h5-6,8,11H,3-4H2,1-2H3,(H,9,10);1H/t6-;/m1./s1
InChIKeyJWDXYCBDEFOYIG-FYZOBXCZSA-N
MW213.73 g/mol
LogP1.04
Rot. Bonds5

About (2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride

(2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride (PubChem CID 87312397) has the molecular formula C7H16ClNO2S and a molecular weight of 213.73 g/mol. Its IUPAC name is (2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride
PubChem CID87312397
Molecular FormulaC7H16ClNO2S
Molecular Weight213.73 g/mol
Exact Mass213.06
IUPAC Name(2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride
SMILESCC(C)CN[C@H](CS)C(=O)O.Cl
InChIInChI=1S/C7H15NO2S.ClH/c1-5(2)3-8-6(4-11)7(9)10;/h5-6,8,11H,3-4H2,1-2H3,(H,9,10);1H/t6-;/m1./s1
InChIKeyJWDXYCBDEFOYIG-FYZOBXCZSA-N
XLogP1.04
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.73
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminopropylamino)-3-sulfanylpropanoic acid
CID 23341045
2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid
CID 87237898
3-hydroxy-2-(2-methylpropylamino)propanoic acid
CID 83635492
(2S)-2-(2-methylpropylamino)butanoic acid
CID 149001158
4-hydroxy-2-(2-methylpropylamino)butanoic acid
CID 123309007
(2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid
CID 2211191
(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
CID 18394492
2-methyl-3-(2-methylpropylamino)butanoic acid
CID 79391820
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
(2R)-2-(3-methylbut-3-enylamino)-3-sulfanylpropanoic acid
CID 141061512
(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067
(2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid
CID 122037109

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride?
The IUPAC name of (2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride (CID 87312397) is (2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride is CC(C)CN[C@H](CS)C(=O)O.Cl.
What is the InChIKey of (2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride?
The InChIKey is JWDXYCBDEFOYIG-FYZOBXCZSA-N. The full InChI is InChI=1S/C7H15NO2S.ClH/c1-5(2)3-8-6(4-11)7(9)10;/h5-6,8,11H,3-4H2,1-2H3,(H,9,10);1H/t6-;/m1./s1.
What are the key properties of (2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride?
(2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride has a molecular weight of 213.73 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride is sourced from PubChem (CID 87312397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).