(2R,3R)-2,3-diamino-4-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid

C8H22N4O4S4 — CID 121284662

IUPAC(2R,3R)-2,3-diamino-4-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
SMILESN[C@@H](CSSC[C@H](N)[C@@H](N)CS(=O)O)[C@@H](N)CS(=O)O
InChIInChI=1S/C8H22N4O4S4/c9-5(7(11)3-19(13)14)1-17-18-2-6(10)8(12)4-20(15)16/h5-8H,1-4,9-12H2,(H,13,14)(H,15,16)/t5-,6-,7-,8-/m0/s1
InChIKeyCDWSRTQMIABIDF-XAMCCFCMSA-N
MW366.56 g/mol
LogP-1.88
Rot. Bonds11

About (2R,3R)-2,3-diamino-4-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid

(2R,3R)-2,3-diamino-4-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid (PubChem CID 121284662) has the molecular formula C8H22N4O4S4 and a molecular weight of 366.56 g/mol. Its IUPAC name is (2R,3R)-2,3-diamino-4-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-diamino-4-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
PubChem CID121284662
Molecular FormulaC8H22N4O4S4
Molecular Weight366.56 g/mol
Exact Mass366.05
IUPAC Name(2R,3R)-2,3-diamino-4-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
SMILESN[C@@H](CSSC[C@H](N)[C@@H](N)CS(=O)O)[C@@H](N)CS(=O)O
InChIInChI=1S/C8H22N4O4S4/c9-5(7(11)3-19(13)14)1-17-18-2-6(10)8(12)4-20(15)16/h5-8H,1-4,9-12H2,(H,13,14)(H,15,16)/t5-,6-,7-,8-/m0/s1
InChIKeyCDWSRTQMIABIDF-XAMCCFCMSA-N
XLogP-1.88
TPSA178.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.56
LogP ≤ 5-1.88
H-Bond Donors ≤ 56
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': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-diamino-4-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid?
The IUPAC name of (2R,3R)-2,3-diamino-4-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid (CID 121284662) is (2R,3R)-2,3-diamino-4-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid.
What is the SMILES notation for (2R,3R)-2,3-diamino-4-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid?
The canonical SMILES for (2R,3R)-2,3-diamino-4-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid is N[C@@H](CSSC[C@H](N)[C@@H](N)CS(=O)O)[C@@H](N)CS(=O)O.
What is the InChIKey of (2R,3R)-2,3-diamino-4-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid?
The InChIKey is CDWSRTQMIABIDF-XAMCCFCMSA-N. The full InChI is InChI=1S/C8H22N4O4S4/c9-5(7(11)3-19(13)14)1-17-18-2-6(10)8(12)4-20(15)16/h5-8H,1-4,9-12H2,(H,13,14)(H,15,16)/t5-,6-,7-,8-/m0/s1.
What are the key properties of (2R,3R)-2,3-diamino-4-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid?
(2R,3R)-2,3-diamino-4-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid has a molecular weight of 366.56 g/mol, XLogP of -1.88, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-diamino-4-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid is sourced from PubChem (CID 121284662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).