3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid

C8H20N2O6S4 — CID 118497720

IUPAC3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)CSSC[C@@H](N)CCS(=O)(=O)O
InChIInChI=1S/C8H20N2O6S4/c9-7(1-3-19(11,12)13)5-17-18-6-8(10)2-4-20(14,15)16/h7-8H,1-6,9-10H2,(H,11,12,13)(H,14,15,16)/t7-,8?/m0/s1
InChIKeyHJPXZXVKLGEMGP-JAMMHHFISA-N
MW368.52 g/mol
LogP-0.42
Rot. Bonds11

About 3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid

3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid (PubChem CID 118497720) has the molecular formula C8H20N2O6S4 and a molecular weight of 368.52 g/mol. Its IUPAC name is 3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid
PubChem CID118497720
Molecular FormulaC8H20N2O6S4
Molecular Weight368.52 g/mol
Exact Mass368.02
IUPAC Name3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)CSSC[C@@H](N)CCS(=O)(=O)O
InChIInChI=1S/C8H20N2O6S4/c9-7(1-3-19(11,12)13)5-17-18-6-8(10)2-4-20(14,15)16/h7-8H,1-6,9-10H2,(H,11,12,13)(H,14,15,16)/t7-,8?/m0/s1
InChIKeyHJPXZXVKLGEMGP-JAMMHHFISA-N
XLogP-0.42
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid?
The IUPAC name of 3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid (CID 118497720) is 3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid.
What is the SMILES notation for 3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid?
The canonical SMILES for 3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid is NC(CCS(=O)(=O)O)CSSC[C@@H](N)CCS(=O)(=O)O.
What is the InChIKey of 3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid?
The InChIKey is HJPXZXVKLGEMGP-JAMMHHFISA-N. The full InChI is InChI=1S/C8H20N2O6S4/c9-7(1-3-19(11,12)13)5-17-18-6-8(10)2-4-20(14,15)16/h7-8H,1-6,9-10H2,(H,11,12,13)(H,14,15,16)/t7-,8?/m0/s1.
What are the key properties of 3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid?
3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid has a molecular weight of 368.52 g/mol, XLogP of -0.42, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid is sourced from PubChem (CID 118497720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).