(2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid

C7H15NO3S — CID 138574275

IUPAC(2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid
SMILESC[C@H](O)N[C@@H](C(=O)O)C(C)(C)S
InChIInChI=1S/C7H15NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h4-5,8-9,12H,1-3H3,(H,10,11)/t4-,5-/m0/s1
InChIKeyWGFJDTJXKPPPQL-WHFBIAKZSA-N
MW193.27 g/mol
LogP0.08
Rot. Bonds4

About (2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid

(2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid (PubChem CID 138574275) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid
PubChem CID138574275
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name(2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid
SMILESC[C@H](O)N[C@@H](C(=O)O)C(C)(C)S
InChIInChI=1S/C7H15NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h4-5,8-9,12H,1-3H3,(H,10,11)/t4-,5-/m0/s1
InChIKeyWGFJDTJXKPPPQL-WHFBIAKZSA-N
XLogP0.08
TPSA69.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid
CID 16775212
3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid
CID 142441029
3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]-3-sulfanylbutanoic acid
CID 16775068
2-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid
CID 16776269
2,3-dihydroxybutanedioic acid;1-(1-hydroxyethylamino)ethanol
CID 173051476
(2R)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 175691591
2-[[1-(2-acetamido-3-sulfanylpropoxy)ethoxy-hydroxymethyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 123401309
2-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid
CID 16775534
1-(1-hydroxyethylamino)ethanol;2,2,2-trichloroacetic acid
CID 173188984
(2R)-2-[[acetamido(deuterio)methyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 140856847
1-(1-hydroxyethylamino)ethanol
CID 18183743
(1S)-1-[[(1S)-1-hydroxyethyl]amino]ethanol
CID 93481820

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid (CID 138574275) is (2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid is C[C@H](O)N[C@@H](C(=O)O)C(C)(C)S.
What is the InChIKey of (2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is WGFJDTJXKPPPQL-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h4-5,8-9,12H,1-3H3,(H,10,11)/t4-,5-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid?
(2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 193.27 g/mol, XLogP of 0.08, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 138574275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).