2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoic acid

C10H20N2O4S2 — CID 10637702

IUPAC2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoic acid
SMILESCCOC(=O)C(CS)NCCNC(CS)C(=O)O
InChIInChI=1S/C10H20N2O4S2/c1-2-16-10(15)8(6-18)12-4-3-11-7(5-17)9(13)14/h7-8,11-12,17-18H,2-6H2,1H3,(H,13,14)
InChIKeyIJZMSHNQEGODFA-UHFFFAOYSA-N
MW296.41 g/mol
LogP-0.59
Rot. Bonds10

About 2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoic acid

2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoic acid (PubChem CID 10637702) has the molecular formula C10H20N2O4S2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoic acid
PubChem CID10637702
Molecular FormulaC10H20N2O4S2
Molecular Weight296.41 g/mol
Exact Mass296.09
IUPAC Name2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoic acid
SMILESCCOC(=O)C(CS)NCCNC(CS)C(=O)O
InChIInChI=1S/C10H20N2O4S2/c1-2-16-10(15)8(6-18)12-4-3-11-7(5-17)9(13)14/h7-8,11-12,17-18H,2-6H2,1H3,(H,13,14)
InChIKeyIJZMSHNQEGODFA-UHFFFAOYSA-N
XLogP-0.59
TPSA87.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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
Ethylenedicysteine
CID 6326804
ethyl (2R)-2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoate
CID 24868272
2-[2-[(1-Carboxy-2-sulfanylethyl)amino]ethylamino]-3-sulfanylpropanoic acid
CID 123770
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
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-Acetamido-3-[(2-acetamido-3-acetyloxy-3-oxopropyl)disulfanyl]propanoic acid
CID 306127
2-[[(2R)-1-ethoxy-3-(2-ethoxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]propanoic acid
CID 13591478

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoic acid (CID 10637702) is 2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoic acid is CCOC(=O)C(CS)NCCNC(CS)C(=O)O.
What is the InChIKey of 2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoic acid?
The InChIKey is IJZMSHNQEGODFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S2/c1-2-16-10(15)8(6-18)12-4-3-11-7(5-17)9(13)14/h7-8,11-12,17-18H,2-6H2,1H3,(H,13,14).
What are the key properties of 2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoic acid?
2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoic acid has a molecular weight of 296.41 g/mol, XLogP of -0.59, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)amino]ethylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 10637702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).