(2R)-2-[2-[[(1R)-1-carboxylato-2-sulfidoethyl]amino]ethylamino]-3-sulfanylpropanoate;oxotechnetium(3+)

C8H13N2O5S2Tc — CID 155491280

IUPAC(2R)-2-[2-[[(1R)-1-carboxylato-2-sulfidoethyl]amino]ethylamino]-3-sulfanylpropanoate;oxotechnetium(3+)
SMILESO=C([O-])[C@H](C[S-])NCCN[C@@H](CS)C(=O)[O-].O=[Tc+3]
InChIInChI=1S/C8H16N2O4S2.O.Tc/c11-7(12)5(3-15)9-1-2-10-6(4-16)8(13)14;;/h5-6,9-10,15-16H,1-4H2,(H,11,12)(H,13,14);;/q;;+3/p-3/t5-,6-;;/m0../s1
InChIKeyNDEMJVQWTGORQT-USPAICOZSA-K
MW379.34 g/mol
LogP-4.24
Rot. Bonds9

About (2R)-2-[2-[[(1R)-1-carboxylato-2-sulfidoethyl]amino]ethylamino]-3-sulfanylpropanoate;oxotechnetium(3+)

(2R)-2-[2-[[(1R)-1-carboxylato-2-sulfidoethyl]amino]ethylamino]-3-sulfanylpropanoate;oxotechnetium(3+) (PubChem CID 155491280) has the molecular formula C8H13N2O5S2Tc and a molecular weight of 379.34 g/mol. Its IUPAC name is (2R)-2-[2-[[(1R)-1-carboxylato-2-sulfidoethyl]amino]ethylamino]-3-sulfanylpropanoate;oxotechnetium(3+).

Molecular Properties

Compound Name(2R)-2-[2-[[(1R)-1-carboxylato-2-sulfidoethyl]amino]ethylamino]-3-sulfanylpropanoate;oxotechnetium(3+)
PubChem CID155491280
Molecular FormulaC8H13N2O5S2Tc
Molecular Weight379.34 g/mol
Exact Mass377.93
IUPAC Name(2R)-2-[2-[[(1R)-1-carboxylato-2-sulfidoethyl]amino]ethylamino]-3-sulfanylpropanoate;oxotechnetium(3+)
SMILESO=C([O-])[C@H](C[S-])NCCN[C@@H](CS)C(=O)[O-].O=[Tc+3]
InChIInChI=1S/C8H16N2O4S2.O.Tc/c11-7(12)5(3-15)9-1-2-10-6(4-16)8(13)14;;/h5-6,9-10,15-16H,1-4H2,(H,11,12)(H,13,14);;/q;;+3/p-3/t5-,6-;;/m0../s1
InChIKeyNDEMJVQWTGORQT-USPAICOZSA-K
XLogP-4.24
TPSA121.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 5-4.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[2-[[(1R)-1-carboxylato-2-sulfidoethyl]amino]ethylamino]-3-sulfanylpropanoate;oxotechnetium(3+) 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

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
Aminoethylcysteine hydrochloride
CID 23568366
(2R)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid
CID 10313265
(s)-Aminoethylcysteine
CID 14367891
beta-Methylaminoethylcysteine
CID 87433637
Technetium Tc 99m bicisate (USP)
CID 6093445
2-[[(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoyl]amino]acetate
CID 7408544
(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoate
CID 7408689

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[(1R)-1-carboxylato-2-sulfidoethyl]amino]ethylamino]-3-sulfanylpropanoate;oxotechnetium(3+)?
The IUPAC name of (2R)-2-[2-[[(1R)-1-carboxylato-2-sulfidoethyl]amino]ethylamino]-3-sulfanylpropanoate;oxotechnetium(3+) (CID 155491280) is (2R)-2-[2-[[(1R)-1-carboxylato-2-sulfidoethyl]amino]ethylamino]-3-sulfanylpropanoate;oxotechnetium(3+).
What is the SMILES notation for (2R)-2-[2-[[(1R)-1-carboxylato-2-sulfidoethyl]amino]ethylamino]-3-sulfanylpropanoate;oxotechnetium(3+)?
The canonical SMILES for (2R)-2-[2-[[(1R)-1-carboxylato-2-sulfidoethyl]amino]ethylamino]-3-sulfanylpropanoate;oxotechnetium(3+) is O=C([O-])[C@H](C[S-])NCCN[C@@H](CS)C(=O)[O-].O=[Tc+3].
What is the InChIKey of (2R)-2-[2-[[(1R)-1-carboxylato-2-sulfidoethyl]amino]ethylamino]-3-sulfanylpropanoate;oxotechnetium(3+)?
The InChIKey is NDEMJVQWTGORQT-USPAICOZSA-K. The full InChI is InChI=1S/C8H16N2O4S2.O.Tc/c11-7(12)5(3-15)9-1-2-10-6(4-16)8(13)14;;/h5-6,9-10,15-16H,1-4H2,(H,11,12)(H,13,14);;/q;;+3/p-3/t5-,6-;;/m0../s1.
What are the key properties of (2R)-2-[2-[[(1R)-1-carboxylato-2-sulfidoethyl]amino]ethylamino]-3-sulfanylpropanoate;oxotechnetium(3+)?
(2R)-2-[2-[[(1R)-1-carboxylato-2-sulfidoethyl]amino]ethylamino]-3-sulfanylpropanoate;oxotechnetium(3+) has a molecular weight of 379.34 g/mol, XLogP of -4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[(1R)-1-carboxylato-2-sulfidoethyl]amino]ethylamino]-3-sulfanylpropanoate;oxotechnetium(3+) is sourced from PubChem (CID 155491280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).