2-(butan-2-ylamino)-2-methyl-3-sulfanylpropanoic acid;dihydrochloride

C8H19Cl2NO2S — CID 174469242

IUPAC2-(butan-2-ylamino)-2-methyl-3-sulfanylpropanoic acid;dihydrochloride
SMILESCCC(C)NC(C)(CS)C(=O)O.Cl.Cl
InChIInChI=1S/C8H17NO2S.2ClH/c1-4-6(2)9-8(3,5-12)7(10)11;;/h6,9,12H,4-5H2,1-3H3,(H,10,11);2*1H
InChIKeyNVMAUJQDRJRXBP-UHFFFAOYSA-N
MW264.22 g/mol
LogP1.99
Rot. Bonds5

About 2-(butan-2-ylamino)-2-methyl-3-sulfanylpropanoic acid;dihydrochloride

2-(butan-2-ylamino)-2-methyl-3-sulfanylpropanoic acid;dihydrochloride (PubChem CID 174469242) has the molecular formula C8H19Cl2NO2S and a molecular weight of 264.22 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-2-methyl-3-sulfanylpropanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-(butan-2-ylamino)-2-methyl-3-sulfanylpropanoic acid;dihydrochloride
PubChem CID174469242
Molecular FormulaC8H19Cl2NO2S
Molecular Weight264.22 g/mol
Exact Mass263.05
IUPAC Name2-(butan-2-ylamino)-2-methyl-3-sulfanylpropanoic acid;dihydrochloride
SMILESCCC(C)NC(C)(CS)C(=O)O.Cl.Cl
InChIInChI=1S/C8H17NO2S.2ClH/c1-4-6(2)9-8(3,5-12)7(10)11;;/h6,9,12H,4-5H2,1-3H3,(H,10,11);2*1H
InChIKeyNVMAUJQDRJRXBP-UHFFFAOYSA-N
XLogP1.99
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 51.99
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-(butan-2-ylamino)-6,6,6-trifluoro-2-methylhexanoic acid
CID 116535586
2-[1-(diethylamino)propan-2-ylamino]-2-methylbutanoic acid
CID 114991056
2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 61024807
4-(butan-2-ylamino)-4-methylpentanoic acid
CID 79695269
2-(butan-2-ylamino)-2-(4-tert-butylphenyl)propanoic acid
CID 61024139
methyl 2-(butan-2-ylamino)-2-methylheptanoate
CID 80557745
2-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid
CID 78971336
2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid
CID 79789393
2-(butan-2-ylamino)-2-methyl-4-phenylbutanamide
CID 54908231
2-(butan-2-ylamino)-2-pyridin-4-ylpropanoic acid
CID 61024665
ethyl 2-(butan-2-ylamino)-2-methylheptanoate
CID 80557803
2,5-dimethyl-2-(3-methylpentan-2-ylamino)hexanoic acid
CID 114998058

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-2-methyl-3-sulfanylpropanoic acid;dihydrochloride?
The IUPAC name of 2-(butan-2-ylamino)-2-methyl-3-sulfanylpropanoic acid;dihydrochloride (CID 174469242) is 2-(butan-2-ylamino)-2-methyl-3-sulfanylpropanoic acid;dihydrochloride.
What is the SMILES notation for 2-(butan-2-ylamino)-2-methyl-3-sulfanylpropanoic acid;dihydrochloride?
The canonical SMILES for 2-(butan-2-ylamino)-2-methyl-3-sulfanylpropanoic acid;dihydrochloride is CCC(C)NC(C)(CS)C(=O)O.Cl.Cl.
What is the InChIKey of 2-(butan-2-ylamino)-2-methyl-3-sulfanylpropanoic acid;dihydrochloride?
The InChIKey is NVMAUJQDRJRXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S.2ClH/c1-4-6(2)9-8(3,5-12)7(10)11;;/h6,9,12H,4-5H2,1-3H3,(H,10,11);2*1H.
What are the key properties of 2-(butan-2-ylamino)-2-methyl-3-sulfanylpropanoic acid;dihydrochloride?
2-(butan-2-ylamino)-2-methyl-3-sulfanylpropanoic acid;dihydrochloride has a molecular weight of 264.22 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-2-methyl-3-sulfanylpropanoic acid;dihydrochloride is sourced from PubChem (CID 174469242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).