(2S)-2-(methylamino)-4-methylsulfinylbutanoic acid

C6H13NO3S — CID 22815440

IUPAC(2S)-2-(methylamino)-4-methylsulfinylbutanoic acid
SMILESCN[C@@H](CCS(C)=O)C(=O)O
InChIInChI=1S/C6H13NO3S/c1-7-5(6(8)9)3-4-11(2)10/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-,11?/m0/s1
InChIKeyAUSWUQNSPJCDGK-ITZCMCNPSA-N
MW179.24 g/mol
LogP-0.57
Rot. Bonds5

About (2S)-2-(methylamino)-4-methylsulfinylbutanoic acid

(2S)-2-(methylamino)-4-methylsulfinylbutanoic acid (PubChem CID 22815440) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is (2S)-2-(methylamino)-4-methylsulfinylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylamino)-4-methylsulfinylbutanoic acid
PubChem CID22815440
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name(2S)-2-(methylamino)-4-methylsulfinylbutanoic acid
SMILESCN[C@@H](CCS(C)=O)C(=O)O
InChIInChI=1S/C6H13NO3S/c1-7-5(6(8)9)3-4-11(2)10/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-,11?/m0/s1
InChIKeyAUSWUQNSPJCDGK-ITZCMCNPSA-N
XLogP-0.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-4-methylsulfinylbutanoic acid?
The IUPAC name of (2S)-2-(methylamino)-4-methylsulfinylbutanoic acid (CID 22815440) is (2S)-2-(methylamino)-4-methylsulfinylbutanoic acid.
What is the SMILES notation for (2S)-2-(methylamino)-4-methylsulfinylbutanoic acid?
The canonical SMILES for (2S)-2-(methylamino)-4-methylsulfinylbutanoic acid is CN[C@@H](CCS(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-(methylamino)-4-methylsulfinylbutanoic acid?
The InChIKey is AUSWUQNSPJCDGK-ITZCMCNPSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-7-5(6(8)9)3-4-11(2)10/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-,11?/m0/s1.
What are the key properties of (2S)-2-(methylamino)-4-methylsulfinylbutanoic acid?
(2S)-2-(methylamino)-4-methylsulfinylbutanoic acid has a molecular weight of 179.24 g/mol, XLogP of -0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-4-methylsulfinylbutanoic acid is sourced from PubChem (CID 22815440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).