1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate

C7H15NO3S — CID 122661691

IUPAC1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate
SMILESCC(O)OC(=O)C(N)C(C)(C)S
InChIInChI=1S/C7H15NO3S/c1-4(9)11-6(10)5(8)7(2,3)12/h4-5,9,12H,8H2,1-3H3
InChIKeyQLSZYRZDVWEMSH-UHFFFAOYSA-N
MW193.27 g/mol
LogP-0.10
Rot. Bonds3

About 1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate

1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate (PubChem CID 122661691) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate.

Molecular Properties

Compound Name1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate
PubChem CID122661691
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate
SMILESCC(O)OC(=O)C(N)C(C)(C)S
InChIInChI=1S/C7H15NO3S/c1-4(9)11-6(10)5(8)7(2,3)12/h4-5,9,12H,8H2,1-3H3
InChIKeyQLSZYRZDVWEMSH-UHFFFAOYSA-N
XLogP-0.10
TPSA72.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-hydroxyethyl 2-amino-3-methylbutanoate
CID 87071351
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;manganese
CID 175737812
tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane
CID 173050737
bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane
CID 173462825
propan-2-yl 2-amino-2-sulfanylpropanoate
CID 123998994
(1R)-1-amino-2-methyl-2-sulfanylpropan-1-ol
CID 89174988
(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane
CID 88623637
(2R)-2-(deuterioamino)-3-methyl-3-sulfanylbutanoic acid
CID 20593829
(2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid
CID 25240785
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
(2R)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 175691591
1-methoxypropan-2-yl (2R)-2-amino-3,3-dimethylbutanoate
CID 103927421

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate?
The IUPAC name of 1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate (CID 122661691) is 1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate.
What is the SMILES notation for 1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate?
The canonical SMILES for 1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate is CC(O)OC(=O)C(N)C(C)(C)S.
What is the InChIKey of 1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate?
The InChIKey is QLSZYRZDVWEMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-4(9)11-6(10)5(8)7(2,3)12/h4-5,9,12H,8H2,1-3H3.
What are the key properties of 1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate?
1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate has a molecular weight of 193.27 g/mol, XLogP of -0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate is sourced from PubChem (CID 122661691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).