(2S)-2-amino-3-methyl-3-sulfinobutanoic acid

C5H11NO4S — CID 10081023

IUPAC(2S)-2-amino-3-methyl-3-sulfinobutanoic acid
SMILESCC(C)([C@@H](N)C(=O)O)S(=O)O
InChIInChI=1S/C5H11NO4S/c1-5(2,11(9)10)3(6)4(7)8/h3H,6H2,1-2H3,(H,7,8)(H,9,10)/t3-/m0/s1
InChIKeySVIZNTHNFAOGAB-VKHMYHEASA-N
MW181.21 g/mol
LogP-0.60
Rot. Bonds3

About (2S)-2-amino-3-methyl-3-sulfinobutanoic acid

(2S)-2-amino-3-methyl-3-sulfinobutanoic acid (PubChem CID 10081023) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-sulfinobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-sulfinobutanoic acid
PubChem CID10081023
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name(2S)-2-amino-3-methyl-3-sulfinobutanoic acid
SMILESCC(C)([C@@H](N)C(=O)O)S(=O)O
InChIInChI=1S/C5H11NO4S/c1-5(2,11(9)10)3(6)4(7)8/h3H,6H2,1-2H3,(H,7,8)(H,9,10)/t3-/m0/s1
InChIKeySVIZNTHNFAOGAB-VKHMYHEASA-N
XLogP-0.60
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-sulfinobutanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-sulfinobutanoic acid (CID 10081023) is (2S)-2-amino-3-methyl-3-sulfinobutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-sulfinobutanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-sulfinobutanoic acid is CC(C)([C@@H](N)C(=O)O)S(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-sulfinobutanoic acid?
The InChIKey is SVIZNTHNFAOGAB-VKHMYHEASA-N. The full InChI is InChI=1S/C5H11NO4S/c1-5(2,11(9)10)3(6)4(7)8/h3H,6H2,1-2H3,(H,7,8)(H,9,10)/t3-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-sulfinobutanoic acid?
(2S)-2-amino-3-methyl-3-sulfinobutanoic acid has a molecular weight of 181.21 g/mol, XLogP of -0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-sulfinobutanoic acid is sourced from PubChem (CID 10081023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).