(2S)-2,3-diamino-4-methylsulfanyl-4-sulfanylbutanoic acid

C5H12N2O2S2 — CID 87369719

IUPAC(2S)-2,3-diamino-4-methylsulfanyl-4-sulfanylbutanoic acid
SMILESCSC(S)C(N)[C@H](N)C(=O)O
InChIInChI=1S/C5H12N2O2S2/c1-11-5(10)3(7)2(6)4(8)9/h2-3,5,10H,6-7H2,1H3,(H,8,9)/t2-,3?,5?/m0/s1
InChIKeyXDDQYSODEOEJGH-GNKMETOCSA-N
MW196.30 g/mol
LogP-0.66
Rot. Bonds4

About (2S)-2,3-diamino-4-methylsulfanyl-4-sulfanylbutanoic acid

(2S)-2,3-diamino-4-methylsulfanyl-4-sulfanylbutanoic acid (PubChem CID 87369719) has the molecular formula C5H12N2O2S2 and a molecular weight of 196.30 g/mol. Its IUPAC name is (2S)-2,3-diamino-4-methylsulfanyl-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2,3-diamino-4-methylsulfanyl-4-sulfanylbutanoic acid
PubChem CID87369719
Molecular FormulaC5H12N2O2S2
Molecular Weight196.30 g/mol
Exact Mass196.03
IUPAC Name(2S)-2,3-diamino-4-methylsulfanyl-4-sulfanylbutanoic acid
SMILESCSC(S)C(N)[C@H](N)C(=O)O
InChIInChI=1S/C5H12N2O2S2/c1-11-5(10)3(7)2(6)4(8)9/h2-3,5,10H,6-7H2,1H3,(H,8,9)/t2-,3?,5?/m0/s1
InChIKeyXDDQYSODEOEJGH-GNKMETOCSA-N
XLogP-0.66
TPSA89.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.30
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-diamino-4-methylsulfanyl-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2,3-diamino-4-methylsulfanyl-4-sulfanylbutanoic acid (CID 87369719) is (2S)-2,3-diamino-4-methylsulfanyl-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2,3-diamino-4-methylsulfanyl-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2,3-diamino-4-methylsulfanyl-4-sulfanylbutanoic acid is CSC(S)C(N)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,3-diamino-4-methylsulfanyl-4-sulfanylbutanoic acid?
The InChIKey is XDDQYSODEOEJGH-GNKMETOCSA-N. The full InChI is InChI=1S/C5H12N2O2S2/c1-11-5(10)3(7)2(6)4(8)9/h2-3,5,10H,6-7H2,1H3,(H,8,9)/t2-,3?,5?/m0/s1.
What are the key properties of (2S)-2,3-diamino-4-methylsulfanyl-4-sulfanylbutanoic acid?
(2S)-2,3-diamino-4-methylsulfanyl-4-sulfanylbutanoic acid has a molecular weight of 196.30 g/mol, XLogP of -0.66, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-diamino-4-methylsulfanyl-4-sulfanylbutanoic acid is sourced from PubChem (CID 87369719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).