(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid

C10H20N2O6S — CID 87642658

IUPAC(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid
SMILESCC(C)(S)[C@H](N)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.C5H11NO2S/c6-3(5(9)10)1-2-4(7)8;1-5(2,9)3(6)4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10);3,9H,6H2,1-2H3,(H,7,8)/t2*3-/m01/s1
InChIKeyHQXVWELHXXYXJB-OCZOEHNFSA-N
MW296.35 g/mol
LogP-0.63
Rot. Bonds6

About (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid

(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid (PubChem CID 87642658) has the molecular formula C10H20N2O6S and a molecular weight of 296.35 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid
PubChem CID87642658
Molecular FormulaC10H20N2O6S
Molecular Weight296.35 g/mol
Exact Mass296.10
IUPAC Name(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid
SMILESCC(C)(S)[C@H](N)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.C5H11NO2S/c6-3(5(9)10)1-2-4(7)8;1-5(2,9)3(6)4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10);3,9H,6H2,1-2H3,(H,7,8)/t2*3-/m01/s1
InChIKeyHQXVWELHXXYXJB-OCZOEHNFSA-N
XLogP-0.63
TPSA163.94 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.35
LogP ≤ 5-0.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
CID 131699260
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
2-aminopentanedioic acid;hexahydrate
CID 173177476
tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane
CID 173050737
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;manganese
CID 175737812
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid?
The IUPAC name of (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid (CID 87642658) is (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid.
What is the SMILES notation for (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid?
The canonical SMILES for (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid is CC(C)(S)[C@H](N)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid?
The InChIKey is HQXVWELHXXYXJB-OCZOEHNFSA-N. The full InChI is InChI=1S/C5H9NO4.C5H11NO2S/c6-3(5(9)10)1-2-4(7)8;1-5(2,9)3(6)4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10);3,9H,6H2,1-2H3,(H,7,8)/t2*3-/m01/s1.
What are the key properties of (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid?
(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid has a molecular weight of 296.35 g/mol, XLogP of -0.63, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid is sourced from PubChem (CID 87642658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).