(2R,3R)-2-amino-3-methylsulfanylbutanedioic acid

C5H9NO4S — CID 137349148

IUPAC(2R,3R)-2-amino-3-methylsulfanylbutanedioic acid
SMILESCS[C@@H](C(=O)O)[C@H](N)C(=O)O
InChIInChI=1S/C5H9NO4S/c1-11-3(5(9)10)2(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1
InChIKeyAOSGDBLMPHPJQU-STHAYSLISA-N
MW179.20 g/mol
LogP-0.79
Rot. Bonds4

About (2R,3R)-2-amino-3-methylsulfanylbutanedioic acid

(2R,3R)-2-amino-3-methylsulfanylbutanedioic acid (PubChem CID 137349148) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is (2R,3R)-2-amino-3-methylsulfanylbutanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2-amino-3-methylsulfanylbutanedioic acid
PubChem CID137349148
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name(2R,3R)-2-amino-3-methylsulfanylbutanedioic acid
SMILESCS[C@@H](C(=O)O)[C@H](N)C(=O)O
InChIInChI=1S/C5H9NO4S/c1-11-3(5(9)10)2(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1
InChIKeyAOSGDBLMPHPJQU-STHAYSLISA-N
XLogP-0.79
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2,3-diamino-4-methylsulfanyl-4-sulfanylbutanoic acid
CID 87369719
(2R,3R)-3-hydroxy-4-methyl-2-methylsulfanylpentanoic acid
CID 102001507
(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
(2R,3R)-3-hydroxy-4,4-dimethyl-2-methylsulfanylpentanoic acid
CID 102001505
(2S)-2-amino-3-methylbutanoic acid;silyloxysilane
CID 173116914
tris((2S)-2-amino-3-methylbutanoic acid);chromium
CID 156700513
2-amino-3-methylbutanoic acid;vanadium
CID 175123177
(2R,3R)-2,3-diaminobutanoic acid;dihydrochloride
CID 71463685
(2S,3R)-2-amino-3-hydroxybutanoic acid
CID 158974218
(2R,3S)-2,3-diaminobutanoic acid;dihydrochloride
CID 15941603
2,3-diaminobutanoic acid;hydrobromide
CID 84819421
bis((2S)-2-amino-3-methylbutanoic acid);sulfane
CID 87598201

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-amino-3-methylsulfanylbutanedioic acid?
The IUPAC name of (2R,3R)-2-amino-3-methylsulfanylbutanedioic acid (CID 137349148) is (2R,3R)-2-amino-3-methylsulfanylbutanedioic acid.
What is the SMILES notation for (2R,3R)-2-amino-3-methylsulfanylbutanedioic acid?
The canonical SMILES for (2R,3R)-2-amino-3-methylsulfanylbutanedioic acid is CS[C@@H](C(=O)O)[C@H](N)C(=O)O.
What is the InChIKey of (2R,3R)-2-amino-3-methylsulfanylbutanedioic acid?
The InChIKey is AOSGDBLMPHPJQU-STHAYSLISA-N. The full InChI is InChI=1S/C5H9NO4S/c1-11-3(5(9)10)2(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1.
What are the key properties of (2R,3R)-2-amino-3-methylsulfanylbutanedioic acid?
(2R,3R)-2-amino-3-methylsulfanylbutanedioic acid has a molecular weight of 179.20 g/mol, XLogP of -0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-amino-3-methylsulfanylbutanedioic acid is sourced from PubChem (CID 137349148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).