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

C12H13NO6S2 — CID 70685846

IUPAC(2R)-3-[(3-methoxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid
SMILESCOc1cccc(SSC[C@H](NC(=O)C(=O)O)C(=O)O)c1
InChIInChI=1S/C12H13NO6S2/c1-19-7-3-2-4-8(5-7)21-20-6-9(11(15)16)13-10(14)12(17)18/h2-5,9H,6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyYKKZECISWPUSBJ-VIFPVBQESA-N
MW331.37 g/mol
LogP1.09
Rot. Bonds7

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

(2R)-3-[(3-methoxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid (PubChem CID 70685846) has the molecular formula C12H13NO6S2 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2R)-3-[(3-methoxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(3-methoxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid
PubChem CID70685846
Molecular FormulaC12H13NO6S2
Molecular Weight331.37 g/mol
Exact Mass331.02
IUPAC Name(2R)-3-[(3-methoxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid
SMILESCOc1cccc(SSC[C@H](NC(=O)C(=O)O)C(=O)O)c1
InChIInChI=1S/C12H13NO6S2/c1-19-7-3-2-4-8(5-7)21-20-6-9(11(15)16)13-10(14)12(17)18/h2-5,9H,6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyYKKZECISWPUSBJ-VIFPVBQESA-N
XLogP1.09
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.09
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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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(3-methoxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid?
The IUPAC name of (2R)-3-[(3-methoxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid (CID 70685846) is (2R)-3-[(3-methoxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid.
What is the SMILES notation for (2R)-3-[(3-methoxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid?
The canonical SMILES for (2R)-3-[(3-methoxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid is COc1cccc(SSC[C@H](NC(=O)C(=O)O)C(=O)O)c1.
What is the InChIKey of (2R)-3-[(3-methoxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid?
The InChIKey is YKKZECISWPUSBJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13NO6S2/c1-19-7-3-2-4-8(5-7)21-20-6-9(11(15)16)13-10(14)12(17)18/h2-5,9H,6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2R)-3-[(3-methoxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid?
(2R)-3-[(3-methoxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(3-methoxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 70685846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).