(2R)-3-[[2-carboxy-2-[(2-methyl-2-sulfopropanethioyl)amino]ethyl]disulfanyl]-2-[(2-methyl-2-sulfopropanethioyl)amino]propanoic acid

C14H24N2O10S6 — CID 88656826

IUPAC(2R)-3-[[2-carboxy-2-[(2-methyl-2-sulfopropanethioyl)amino]ethyl]disulfanyl]-2-[(2-methyl-2-sulfopropanethioyl)amino]propanoic acid
SMILESCC(C)(C(=S)NC(CSSC[C@H](NC(=S)C(C)(C)S(=O)(=O)O)C(=O)O)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C14H24N2O10S6/c1-13(2,31(21,22)23)11(27)15-7(9(17)18)5-29-30-6-8(10(19)20)16-12(28)14(3,4)32(24,25)26/h7-8H,5-6H2,1-4H3,(H,15,27)(H,16,28)(H,17,18)(H,19,20)(H,21,22,23)(H,24,25,26)/t7-,8?/m0/s1
InChIKeyIOAIIUJSIMFDLO-JAMMHHFISA-N
MW572.75 g/mol
LogP0.44
Rot. Bonds13

About (2R)-3-[[2-carboxy-2-[(2-methyl-2-sulfopropanethioyl)amino]ethyl]disulfanyl]-2-[(2-methyl-2-sulfopropanethioyl)amino]propanoic acid

(2R)-3-[[2-carboxy-2-[(2-methyl-2-sulfopropanethioyl)amino]ethyl]disulfanyl]-2-[(2-methyl-2-sulfopropanethioyl)amino]propanoic acid (PubChem CID 88656826) has the molecular formula C14H24N2O10S6 and a molecular weight of 572.75 g/mol. Its IUPAC name is (2R)-3-[[2-carboxy-2-[(2-methyl-2-sulfopropanethioyl)amino]ethyl]disulfanyl]-2-[(2-methyl-2-sulfopropanethioyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[2-carboxy-2-[(2-methyl-2-sulfopropanethioyl)amino]ethyl]disulfanyl]-2-[(2-methyl-2-sulfopropanethioyl)amino]propanoic acid
PubChem CID88656826
Molecular FormulaC14H24N2O10S6
Molecular Weight572.75 g/mol
Exact Mass571.98
IUPAC Name(2R)-3-[[2-carboxy-2-[(2-methyl-2-sulfopropanethioyl)amino]ethyl]disulfanyl]-2-[(2-methyl-2-sulfopropanethioyl)amino]propanoic acid
SMILESCC(C)(C(=S)NC(CSSC[C@H](NC(=S)C(C)(C)S(=O)(=O)O)C(=O)O)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C14H24N2O10S6/c1-13(2,31(21,22)23)11(27)15-7(9(17)18)5-29-30-6-8(10(19)20)16-12(28)14(3,4)32(24,25)26/h7-8H,5-6H2,1-4H3,(H,15,27)(H,16,28)(H,17,18)(H,19,20)(H,21,22,23)(H,24,25,26)/t7-,8?/m0/s1
InChIKeyIOAIIUJSIMFDLO-JAMMHHFISA-N
XLogP0.44
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 50.44
H-Bond Donors ≤ 56
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2R)-3-[[2-carboxy-2-[(2-methyl-2-sulfopropanethioyl)amino]ethyl]disulfanyl]-2-[(2-methyl-2-sulfopropanethioyl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 23424270
(2R)-3-[[(2R)-2-carboxy-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139811795
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid
CID 87637300
(2R)-3-(ethyldisulfanyl)-2-(oxaloamino)propanoic acid
CID 70685849
2-acetamido-3-(propyldisulfanyl)propanoic acid
CID 539482
CID 170171957
CID 170171957
2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
CID 25124818
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 122223473
2-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid
CID 71317997
3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid
CID 23185098

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[2-carboxy-2-[(2-methyl-2-sulfopropanethioyl)amino]ethyl]disulfanyl]-2-[(2-methyl-2-sulfopropanethioyl)amino]propanoic acid?
The IUPAC name of (2R)-3-[[2-carboxy-2-[(2-methyl-2-sulfopropanethioyl)amino]ethyl]disulfanyl]-2-[(2-methyl-2-sulfopropanethioyl)amino]propanoic acid (CID 88656826) is (2R)-3-[[2-carboxy-2-[(2-methyl-2-sulfopropanethioyl)amino]ethyl]disulfanyl]-2-[(2-methyl-2-sulfopropanethioyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-[[2-carboxy-2-[(2-methyl-2-sulfopropanethioyl)amino]ethyl]disulfanyl]-2-[(2-methyl-2-sulfopropanethioyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-[[2-carboxy-2-[(2-methyl-2-sulfopropanethioyl)amino]ethyl]disulfanyl]-2-[(2-methyl-2-sulfopropanethioyl)amino]propanoic acid is CC(C)(C(=S)NC(CSSC[C@H](NC(=S)C(C)(C)S(=O)(=O)O)C(=O)O)C(=O)O)S(=O)(=O)O.
What is the InChIKey of (2R)-3-[[2-carboxy-2-[(2-methyl-2-sulfopropanethioyl)amino]ethyl]disulfanyl]-2-[(2-methyl-2-sulfopropanethioyl)amino]propanoic acid?
The InChIKey is IOAIIUJSIMFDLO-JAMMHHFISA-N. The full InChI is InChI=1S/C14H24N2O10S6/c1-13(2,31(21,22)23)11(27)15-7(9(17)18)5-29-30-6-8(10(19)20)16-12(28)14(3,4)32(24,25)26/h7-8H,5-6H2,1-4H3,(H,15,27)(H,16,28)(H,17,18)(H,19,20)(H,21,22,23)(H,24,25,26)/t7-,8?/m0/s1.
What are the key properties of (2R)-3-[[2-carboxy-2-[(2-methyl-2-sulfopropanethioyl)amino]ethyl]disulfanyl]-2-[(2-methyl-2-sulfopropanethioyl)amino]propanoic acid?
(2R)-3-[[2-carboxy-2-[(2-methyl-2-sulfopropanethioyl)amino]ethyl]disulfanyl]-2-[(2-methyl-2-sulfopropanethioyl)amino]propanoic acid has a molecular weight of 572.75 g/mol, XLogP of 0.44, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[2-carboxy-2-[(2-methyl-2-sulfopropanethioyl)amino]ethyl]disulfanyl]-2-[(2-methyl-2-sulfopropanethioyl)amino]propanoic acid is sourced from PubChem (CID 88656826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).