ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;dihydrochloride

C12H26Cl2N2O4S2 — CID 71586979

IUPACethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;dihydrochloride
SMILESCCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC.Cl.Cl
InChIInChI=1S/C12H24N2O4S2.2ClH/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2;;/h9-10,13-14,19-20H,3-8H2,1-2H3;2*1H/t9-,10-;;/m0../s1
InChIKeyHKASNZKRIQURIX-BZDVOYDHSA-N
MW397.39 g/mol
LogP0.73
Rot. Bonds11

About ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;dihydrochloride

ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;dihydrochloride (PubChem CID 71586979) has the molecular formula C12H26Cl2N2O4S2 and a molecular weight of 397.39 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;dihydrochloride
PubChem CID71586979
Molecular FormulaC12H26Cl2N2O4S2
Molecular Weight397.39 g/mol
Exact Mass396.07
IUPAC Nameethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;dihydrochloride
SMILESCCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC.Cl.Cl
InChIInChI=1S/C12H24N2O4S2.2ClH/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2;;/h9-10,13-14,19-20H,3-8H2,1-2H3;2*1H/t9-,10-;;/m0../s1
InChIKeyHKASNZKRIQURIX-BZDVOYDHSA-N
XLogP0.73
TPSA76.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Bicisate
CID 72048
Technetium tc-99m bicisate
CID 155491161
ethyl (2R)-2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoate
CID 24868272
N,N'-Diacetylcystine diethyl ester
CID 385961
Technetium Tc 99m bicisate (USP)
CID 6093445
Diethyl 2,2'-(1,2-ethanediyldiimino)bis(3-sulfanylpropanoate)
CID 9845830
Ethyl (2R)-2-[2-[[(1R)-2-ethoxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]ethylamino]-3-sulfanyl-propanoate dihydrochloride
CID 60196295
L-Alanine, N-(N-(((ethoxymethylphosphinothioyl)thio)acetyl)glycyl)-, ethyl ester
CID 6337732
3-ethoxy-2-[2-(1-ethoxy-1-oxo-3-sulfidopropan-2-yl)azanidylethylamino]-3-oxopropane-1-thiolate;oxo(99Tc)technetium-99(3+)
CID 165363473
2-[2-[(1-Ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoic acid
CID 10637702
H-Cys(1)-Gly-OEt.H-Cys(1)-Gly-OEt
CID 12109107
ethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 14768369

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;dihydrochloride?
The IUPAC name of ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;dihydrochloride (CID 71586979) is ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;dihydrochloride.
What is the SMILES notation for ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;dihydrochloride?
The canonical SMILES for ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;dihydrochloride is CCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC.Cl.Cl.
What is the InChIKey of ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;dihydrochloride?
The InChIKey is HKASNZKRIQURIX-BZDVOYDHSA-N. The full InChI is InChI=1S/C12H24N2O4S2.2ClH/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2;;/h9-10,13-14,19-20H,3-8H2,1-2H3;2*1H/t9-,10-;;/m0../s1.
What are the key properties of ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;dihydrochloride?
ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;dihydrochloride has a molecular weight of 397.39 g/mol, XLogP of 0.73, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;dihydrochloride is sourced from PubChem (CID 71586979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).