(2R)-2-(oxaloamino)-3-(pyridin-4-yldisulfanyl)propanoic acid

C10H10N2O5S2 — CID 70694211

IUPAC(2R)-2-(oxaloamino)-3-(pyridin-4-yldisulfanyl)propanoic acid
SMILESO=C(O)C(=O)N[C@@H](CSSc1ccncc1)C(=O)O
InChIInChI=1S/C10H10N2O5S2/c13-8(10(16)17)12-7(9(14)15)5-18-19-6-1-3-11-4-2-6/h1-4,7H,5H2,(H,12,13)(H,14,15)(H,16,17)/t7-/m0/s1
InChIKeyCQGFTJRMPMXEPD-ZETCQYMHSA-N
MW302.33 g/mol
LogP0.48
Rot. Bonds6

About (2R)-2-(oxaloamino)-3-(pyridin-4-yldisulfanyl)propanoic acid

(2R)-2-(oxaloamino)-3-(pyridin-4-yldisulfanyl)propanoic acid (PubChem CID 70694211) has the molecular formula C10H10N2O5S2 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2R)-2-(oxaloamino)-3-(pyridin-4-yldisulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(oxaloamino)-3-(pyridin-4-yldisulfanyl)propanoic acid
PubChem CID70694211
Molecular FormulaC10H10N2O5S2
Molecular Weight302.33 g/mol
Exact Mass302.00
IUPAC Name(2R)-2-(oxaloamino)-3-(pyridin-4-yldisulfanyl)propanoic acid
SMILESO=C(O)C(=O)N[C@@H](CSSc1ccncc1)C(=O)O
InChIInChI=1S/C10H10N2O5S2/c13-8(10(16)17)12-7(9(14)15)5-18-19-6-1-3-11-4-2-6/h1-4,7H,5H2,(H,12,13)(H,14,15)(H,16,17)/t7-/m0/s1
InChIKeyCQGFTJRMPMXEPD-ZETCQYMHSA-N
XLogP0.48
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

Cysteine-2-mercaptopyridine
CID 128876
6-{3-[(Pyridin-2-yl)disulfanyl]propanamido}hexanoic acid
CID 12795574
(2-(Pyridin-2-ylsulfanyl)-acetylamino)-acetic acid
CID 676603
(4-Pyridylethyl) cysteine
CID 53943771
Pyridylethylcysteine
CID 54184749
S-pyridyl-l-cysteine
CID 54502882
S-pyridyl-ethyl cysteine
CID 129716728
3-(2-Pyridyldithio)propionylglycine
CID 129775323
(2R)-2-acetamido-3-(pyridin-2-yldisulfanyl)propanoic acid
CID 138968842
3-(pyridin-4-yldisulfanyl)-L-alanine
CID 137348240
S-(pyridin-2-ylthio)-d-cysteine
CID 46856038
Ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoate
CID 74320571

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(oxaloamino)-3-(pyridin-4-yldisulfanyl)propanoic acid?
The IUPAC name of (2R)-2-(oxaloamino)-3-(pyridin-4-yldisulfanyl)propanoic acid (CID 70694211) is (2R)-2-(oxaloamino)-3-(pyridin-4-yldisulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-(oxaloamino)-3-(pyridin-4-yldisulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-(oxaloamino)-3-(pyridin-4-yldisulfanyl)propanoic acid is O=C(O)C(=O)N[C@@H](CSSc1ccncc1)C(=O)O.
What is the InChIKey of (2R)-2-(oxaloamino)-3-(pyridin-4-yldisulfanyl)propanoic acid?
The InChIKey is CQGFTJRMPMXEPD-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H10N2O5S2/c13-8(10(16)17)12-7(9(14)15)5-18-19-6-1-3-11-4-2-6/h1-4,7H,5H2,(H,12,13)(H,14,15)(H,16,17)/t7-/m0/s1.
What are the key properties of (2R)-2-(oxaloamino)-3-(pyridin-4-yldisulfanyl)propanoic acid?
(2R)-2-(oxaloamino)-3-(pyridin-4-yldisulfanyl)propanoic acid has a molecular weight of 302.33 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(oxaloamino)-3-(pyridin-4-yldisulfanyl)propanoic acid is sourced from PubChem (CID 70694211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).