(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid

C9H20N2O4S2 — CID 131699260

IUPAC(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
SMILESCC(C)(S)[C@@H](N)C(=O)O.N[C@@H](CCS)C(=O)O
InChIInChI=1S/C5H11NO2S.C4H9NO2S/c1-5(2,9)3(6)4(7)8;5-3(1-2-8)4(6)7/h3,9H,6H2,1-2H3,(H,7,8);3,8H,1-2,5H2,(H,6,7)/t2*3-/m00/s1
InChIKeyWCHNGZKHWVYRKG-RUCXOUQFSA-N
MW284.40 g/mol
LogP-0.18
Rot. Bonds5

About (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid

(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid (PubChem CID 131699260) has the molecular formula C9H20N2O4S2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
PubChem CID131699260
Molecular FormulaC9H20N2O4S2
Molecular Weight284.40 g/mol
Exact Mass284.09
IUPAC Name(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
SMILESCC(C)(S)[C@@H](N)C(=O)O.N[C@@H](CCS)C(=O)O
InChIInChI=1S/C5H11NO2S.C4H9NO2S/c1-5(2,9)3(6)4(7)8;5-3(1-2-8)4(6)7/h3,9H,6H2,1-2H3,(H,7,8);3,8H,1-2,5H2,(H,6,7)/t2*3-/m00/s1
InChIKeyWCHNGZKHWVYRKG-RUCXOUQFSA-N
XLogP-0.18
TPSA126.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.40
LogP ≤ 5-0.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid
CID 87642658
(2S)-2-amino-4-sulfanylbutanoic acid
CID 87178469
2-amino-4-sulfanylbutanoic acid
CID 778
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-aminopropanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
CID 87099321
bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane
CID 173462825
CID 173003493
CID 173003493
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid
CID 88879582
(2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid
CID 25240785
(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane
CID 88623637
(2R)-2-(deuterioamino)-3-methyl-3-sulfanylbutanoic acid
CID 20593829

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid (CID 131699260) is (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid is CC(C)(S)[C@@H](N)C(=O)O.N[C@@H](CCS)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid?
The InChIKey is WCHNGZKHWVYRKG-RUCXOUQFSA-N. The full InChI is InChI=1S/C5H11NO2S.C4H9NO2S/c1-5(2,9)3(6)4(7)8;5-3(1-2-8)4(6)7/h3,9H,6H2,1-2H3,(H,7,8);3,8H,1-2,5H2,(H,6,7)/t2*3-/m00/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid?
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid has a molecular weight of 284.40 g/mol, XLogP of -0.18, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid is sourced from PubChem (CID 131699260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).