disodium;(2R)-2-amino-4-[[(3R)-3-amino-4-sulfinatobutyl]disulfanyl]butane-1-sulfinate

C8H18N2Na2O4S4 — CID 140807842

IUPACdisodium;(2R)-2-amino-4-[[(3R)-3-amino-4-sulfinatobutyl]disulfanyl]butane-1-sulfinate
SMILESN[C@H](CCSSCC[C@@H](N)CS(=O)[O-])CS(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H20N2O4S4.2Na/c9-7(5-17(11)12)1-3-15-16-4-2-8(10)6-18(13)14;;/h7-8H,1-6,9-10H2,(H,11,12)(H,13,14);;/q;2*+1/p-2/t7-,8-;;/m1../s1
InChIKeySDPSAPQOLOXRTK-RHJRFJOKSA-L
MW380.49 g/mol
LogP-6.43
Rot. Bonds11

About disodium;(2R)-2-amino-4-[[(3R)-3-amino-4-sulfinatobutyl]disulfanyl]butane-1-sulfinate

disodium;(2R)-2-amino-4-[[(3R)-3-amino-4-sulfinatobutyl]disulfanyl]butane-1-sulfinate (PubChem CID 140807842) has the molecular formula C8H18N2Na2O4S4 and a molecular weight of 380.49 g/mol. Its IUPAC name is disodium;(2R)-2-amino-4-[[(3R)-3-amino-4-sulfinatobutyl]disulfanyl]butane-1-sulfinate.

Molecular Properties

Compound Namedisodium;(2R)-2-amino-4-[[(3R)-3-amino-4-sulfinatobutyl]disulfanyl]butane-1-sulfinate
PubChem CID140807842
Molecular FormulaC8H18N2Na2O4S4
Molecular Weight380.49 g/mol
Exact Mass379.99
IUPAC Namedisodium;(2R)-2-amino-4-[[(3R)-3-amino-4-sulfinatobutyl]disulfanyl]butane-1-sulfinate
SMILESN[C@H](CCSSCC[C@@H](N)CS(=O)[O-])CS(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H20N2O4S4.2Na/c9-7(5-17(11)12)1-3-15-16-4-2-8(10)6-18(13)14;;/h7-8H,1-6,9-10H2,(H,11,12)(H,13,14);;/q;2*+1/p-2/t7-,8-;;/m1../s1
InChIKeySDPSAPQOLOXRTK-RHJRFJOKSA-L
XLogP-6.43
TPSA132.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 5-6.43
H-Bond Donors ≤ 52
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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Related Compounds

disodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
CID 140807817
2,2-difluoroethanesulfinate
CID 23206833
2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate
CID 174649622
disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
CID 140807799
disodium;(2S,3S)-4-[[(2S,3S)-2,3-dihydroxy-4-sulfinobutyl]disulfanyl]-2,3-dihydroxybutane-1-sulfinate
CID 157191925
2-fluoropropane-1-sulfinate
CID 23206811
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanyl-1-oxobutane-1-sulfinate
CID 54568288
disodium;(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
CID 160610546
2-methylhexane-1-sulfinate
CID 57056486
2-methyl-4-(methylamino)butane-1-sulfinate
CID 122485218
(2S)-3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate
CID 59095989
3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate
CID 59095994

Frequently Asked Questions

What is the IUPAC name of disodium;(2R)-2-amino-4-[[(3R)-3-amino-4-sulfinatobutyl]disulfanyl]butane-1-sulfinate?
The IUPAC name of disodium;(2R)-2-amino-4-[[(3R)-3-amino-4-sulfinatobutyl]disulfanyl]butane-1-sulfinate (CID 140807842) is disodium;(2R)-2-amino-4-[[(3R)-3-amino-4-sulfinatobutyl]disulfanyl]butane-1-sulfinate.
What is the SMILES notation for disodium;(2R)-2-amino-4-[[(3R)-3-amino-4-sulfinatobutyl]disulfanyl]butane-1-sulfinate?
The canonical SMILES for disodium;(2R)-2-amino-4-[[(3R)-3-amino-4-sulfinatobutyl]disulfanyl]butane-1-sulfinate is N[C@H](CCSSCC[C@@H](N)CS(=O)[O-])CS(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2R)-2-amino-4-[[(3R)-3-amino-4-sulfinatobutyl]disulfanyl]butane-1-sulfinate?
The InChIKey is SDPSAPQOLOXRTK-RHJRFJOKSA-L. The full InChI is InChI=1S/C8H20N2O4S4.2Na/c9-7(5-17(11)12)1-3-15-16-4-2-8(10)6-18(13)14;;/h7-8H,1-6,9-10H2,(H,11,12)(H,13,14);;/q;2*+1/p-2/t7-,8-;;/m1../s1.
What are the key properties of disodium;(2R)-2-amino-4-[[(3R)-3-amino-4-sulfinatobutyl]disulfanyl]butane-1-sulfinate?
disodium;(2R)-2-amino-4-[[(3R)-3-amino-4-sulfinatobutyl]disulfanyl]butane-1-sulfinate has a molecular weight of 380.49 g/mol, XLogP of -6.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2R)-2-amino-4-[[(3R)-3-amino-4-sulfinatobutyl]disulfanyl]butane-1-sulfinate is sourced from PubChem (CID 140807842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).