(2R)-3-[(4-hydroxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid

C11H11NO6S2 — CID 70689997

IUPAC(2R)-3-[(4-hydroxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)N[C@@H](CSSc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C11H11NO6S2/c13-6-1-3-7(4-2-6)20-19-5-8(10(15)16)12-9(14)11(17)18/h1-4,8,13H,5H2,(H,12,14)(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyIHVYJXGZLDLQPH-QMMMGPOBSA-N
MW317.34 g/mol
LogP0.79
Rot. Bonds6

About (2R)-3-[(4-hydroxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid

(2R)-3-[(4-hydroxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid (PubChem CID 70689997) has the molecular formula C11H11NO6S2 and a molecular weight of 317.34 g/mol. Its IUPAC name is (2R)-3-[(4-hydroxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(4-hydroxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid
PubChem CID70689997
Molecular FormulaC11H11NO6S2
Molecular Weight317.34 g/mol
Exact Mass317.00
IUPAC Name(2R)-3-[(4-hydroxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)N[C@@H](CSSc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C11H11NO6S2/c13-6-1-3-7(4-2-6)20-19-5-8(10(15)16)12-9(14)11(17)18/h1-4,8,13H,5H2,(H,12,14)(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyIHVYJXGZLDLQPH-QMMMGPOBSA-N
XLogP0.79
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.79
H-Bond Donors ≤ 54
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

(2R)-3-(ethyldisulfanyl)-2-(oxaloamino)propanoic acid
CID 70685849
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137
4-hydroxy-2-[(4-hydroxybenzoyl)amino]butanoic acid
CID 61243635
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine
CID 175700349
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
(2R)-2-[(4-hydroxybenzoyl)amino]pentanoic acid
CID 107563370
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-[(4-hydroxyphenyl)methylamino]butanedioic acid
CID 82364273

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4-hydroxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid?
The IUPAC name of (2R)-3-[(4-hydroxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid (CID 70689997) is (2R)-3-[(4-hydroxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid.
What is the SMILES notation for (2R)-3-[(4-hydroxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid?
The canonical SMILES for (2R)-3-[(4-hydroxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid is O=C(O)C(=O)N[C@@H](CSSc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[(4-hydroxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid?
The InChIKey is IHVYJXGZLDLQPH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11NO6S2/c13-6-1-3-7(4-2-6)20-19-5-8(10(15)16)12-9(14)11(17)18/h1-4,8,13H,5H2,(H,12,14)(H,15,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2R)-3-[(4-hydroxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid?
(2R)-3-[(4-hydroxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid has a molecular weight of 317.34 g/mol, XLogP of 0.79, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4-hydroxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 70689997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).