(2S)-3-benzylsulfanyl-2-(oxaloamino)propanoic acid

C12H13NO5S — CID 45104128

IUPAC(2S)-3-benzylsulfanyl-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)N[C@H](CSCc1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO5S/c14-10(12(17)18)13-9(11(15)16)7-19-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyXOYZITDEDPOFJX-SECBINFHSA-N
MW283.31 g/mol
LogP0.57
Rot. Bonds6

About (2S)-3-benzylsulfanyl-2-(oxaloamino)propanoic acid

(2S)-3-benzylsulfanyl-2-(oxaloamino)propanoic acid (PubChem CID 45104128) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is (2S)-3-benzylsulfanyl-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-benzylsulfanyl-2-(oxaloamino)propanoic acid
PubChem CID45104128
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Name(2S)-3-benzylsulfanyl-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)N[C@H](CSCc1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO5S/c14-10(12(17)18)13-9(11(15)16)7-19-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyXOYZITDEDPOFJX-SECBINFHSA-N
XLogP0.57
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-benzylsulfanyl-2-(oxaloamino)propanoic acid?
The IUPAC name of (2S)-3-benzylsulfanyl-2-(oxaloamino)propanoic acid (CID 45104128) is (2S)-3-benzylsulfanyl-2-(oxaloamino)propanoic acid.
What is the SMILES notation for (2S)-3-benzylsulfanyl-2-(oxaloamino)propanoic acid?
The canonical SMILES for (2S)-3-benzylsulfanyl-2-(oxaloamino)propanoic acid is O=C(O)C(=O)N[C@H](CSCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-benzylsulfanyl-2-(oxaloamino)propanoic acid?
The InChIKey is XOYZITDEDPOFJX-SECBINFHSA-N. The full InChI is InChI=1S/C12H13NO5S/c14-10(12(17)18)13-9(11(15)16)7-19-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t9-/m1/s1.
What are the key properties of (2S)-3-benzylsulfanyl-2-(oxaloamino)propanoic acid?
(2S)-3-benzylsulfanyl-2-(oxaloamino)propanoic acid has a molecular weight of 283.31 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-benzylsulfanyl-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 45104128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).