(2S)-3-[(2-methoxyphenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid

C13H15NO6S — CID 56663048

IUPAC(2S)-3-[(2-methoxyphenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid
SMILESCOc1ccccc1CSC[C@@H](NC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C13H15NO6S/c1-20-10-5-3-2-4-8(10)6-21-7-9(12(16)17)14-11(15)13(18)19/h2-5,9H,6-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t9-/m1/s1
InChIKeyVKUCQNBXHLAASJ-SECBINFHSA-N
MW313.33 g/mol
LogP0.58
Rot. Bonds7

About (2S)-3-[(2-methoxyphenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid

(2S)-3-[(2-methoxyphenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid (PubChem CID 56663048) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is (2S)-3-[(2-methoxyphenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-methoxyphenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid
PubChem CID56663048
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name(2S)-3-[(2-methoxyphenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid
SMILESCOc1ccccc1CSC[C@@H](NC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C13H15NO6S/c1-20-10-5-3-2-4-8(10)6-21-7-9(12(16)17)14-11(15)13(18)19/h2-5,9H,6-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t9-/m1/s1
InChIKeyVKUCQNBXHLAASJ-SECBINFHSA-N
XLogP0.58
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-methoxyphenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid?
The IUPAC name of (2S)-3-[(2-methoxyphenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid (CID 56663048) is (2S)-3-[(2-methoxyphenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid.
What is the SMILES notation for (2S)-3-[(2-methoxyphenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid?
The canonical SMILES for (2S)-3-[(2-methoxyphenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid is COc1ccccc1CSC[C@@H](NC(=O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-3-[(2-methoxyphenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid?
The InChIKey is VKUCQNBXHLAASJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H15NO6S/c1-20-10-5-3-2-4-8(10)6-21-7-9(12(16)17)14-11(15)13(18)19/h2-5,9H,6-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t9-/m1/s1.
What are the key properties of (2S)-3-[(2-methoxyphenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid?
(2S)-3-[(2-methoxyphenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid has a molecular weight of 313.33 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-methoxyphenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 56663048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).