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

C12H24N2O4S2 — CID 24868272

IUPACethyl (2R)-2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoate
SMILESCCOC(=O)C(CS)NCCN[C@@H](CS)C(=O)OCC
InChIInChI=1S/C12H24N2O4S2/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/t9-,10?/m0/s1
InChIKeyRZQNBTMGBODDSK-RGURZIINSA-N
MW324.47 g/mol
LogP-0.11
Rot. Bonds11

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

ethyl (2R)-2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoate (PubChem CID 24868272) has the molecular formula C12H24N2O4S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoate
PubChem CID24868272
Molecular FormulaC12H24N2O4S2
Molecular Weight324.47 g/mol
Exact Mass324.12
IUPAC Nameethyl (2R)-2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoate
SMILESCCOC(=O)C(CS)NCCN[C@@H](CS)C(=O)OCC
InChIInChI=1S/C12H24N2O4S2/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/t9-,10?/m0/s1
InChIKeyRZQNBTMGBODDSK-RGURZIINSA-N
XLogP-0.11
TPSA76.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 5-0.11
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 dihydrochloride
CID 71586979
Bicisate
CID 72048
Technetium tc-99m bicisate
CID 155491161
Technetium TC-99M ethylenedicysteine
CID 155491280
Dimethyl diacetyl cystinate
CID 12997931
L-Cystine,N'-diacetyl-, dimethyl ester
CID 282514
N,N'-Diacetylcystine diethyl ester
CID 385961
l-Cysteinylglycine ethyl ester
CID 53728175
Amyl cysteine ethyl ester
CID 54435205
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
[(2R)-2-acetamido-3-sulfanylpropanoyl] (2R)-2-acetamido-3-sulfanylpropanoate
CID 57119183
Technetium Tc 99m bicisate (USP)
CID 6093445

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoate (CID 24868272) is ethyl (2R)-2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoate is CCOC(=O)C(CS)NCCN[C@@H](CS)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoate?
The InChIKey is RZQNBTMGBODDSK-RGURZIINSA-N. The full InChI is InChI=1S/C12H24N2O4S2/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/t9-,10?/m0/s1.
What are the key properties of ethyl (2R)-2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoate?
ethyl (2R)-2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoate has a molecular weight of 324.47 g/mol, XLogP of -0.11, 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-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoate is sourced from PubChem (CID 24868272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).