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

C10H22N2Na2O4S6 — CID 140807817

IUPACdisodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
SMILESN[C@@H](CCS(=O)[O-])CSSCCSSC[C@@H](N)CCS(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H24N2O4S6.2Na/c11-9(1-5-21(13)14)7-19-17-3-4-18-20-8-10(12)2-6-22(15)16;;/h9-10H,1-8,11-12H2,(H,13,14)(H,15,16);;/q;2*+1/p-2/t9-,10-;;/m0../s1
InChIKeyGAXOOXRHCGRHRB-BZDVOYDHSA-L
MW472.68 g/mol
LogP-5.05
Rot. Bonds15

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

disodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate (PubChem CID 140807817) has the molecular formula C10H22N2Na2O4S6 and a molecular weight of 472.68 g/mol. Its IUPAC name is disodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate.

Molecular Properties

Compound Namedisodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
PubChem CID140807817
Molecular FormulaC10H22N2Na2O4S6
Molecular Weight472.68 g/mol
Exact Mass471.97
IUPAC Namedisodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
SMILESN[C@@H](CCS(=O)[O-])CSSCCSSC[C@@H](N)CCS(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H24N2O4S6.2Na/c11-9(1-5-21(13)14)7-19-17-3-4-18-20-8-10(12)2-6-22(15)16;;/h9-10H,1-8,11-12H2,(H,13,14)(H,15,16);;/q;2*+1/p-2/t9-,10-;;/m0../s1
InChIKeyGAXOOXRHCGRHRB-BZDVOYDHSA-L
XLogP-5.05
TPSA132.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.68
LogP ≤ 5-5.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze disodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Firibastat
CID 24851355
Firibastat, (+/-)-
CID 9951180
Disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate;dihydrochloride
CID 10435464
Disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate
CID 11429840
CID 73672048
CID 73672048
3-Amino-1-[(3-amino-1-sulfobutyl)disulfanyl]butane-1-sulfonic acid
CID 90113183
3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid
CID 118497720
(3R)-3-amino-4-[[(2R)-2-amino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
CID 121284655
(3S)-3-amino-4-[[(2S)-2-amino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
CID 121284656
(2R,3R)-2,3-diamino-4-[2-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid
CID 121284660
(2R,3R)-2,3-diamino-4-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
CID 121284662
(2R)-2-amino-4-[[(3R)-3-amino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
CID 121284686

Frequently Asked Questions

What is the IUPAC name of disodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate?
The IUPAC name of disodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate (CID 140807817) is disodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate.
What is the SMILES notation for disodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate?
The canonical SMILES for disodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate is N[C@@H](CCS(=O)[O-])CSSCCSSC[C@@H](N)CCS(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate?
The InChIKey is GAXOOXRHCGRHRB-BZDVOYDHSA-L. The full InChI is InChI=1S/C10H24N2O4S6.2Na/c11-9(1-5-21(13)14)7-19-17-3-4-18-20-8-10(12)2-6-22(15)16;;/h9-10H,1-8,11-12H2,(H,13,14)(H,15,16);;/q;2*+1/p-2/t9-,10-;;/m0../s1.
What are the key properties of disodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate?
disodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate has a molecular weight of 472.68 g/mol, XLogP of -5.05, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate is sourced from PubChem (CID 140807817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).