(2S)-2-(oxaloamino)-3-sulfanylpropanoic acid

C5H7NO5S — CID 56596552

IUPAC(2S)-2-(oxaloamino)-3-sulfanylpropanoic acid
SMILESO=C(O)C(=O)N[C@H](CS)C(=O)O
InChIInChI=1S/C5H7NO5S/c7-3(5(10)11)6-2(1-12)4(8)9/h2,12H,1H2,(H,6,7)(H,8,9)(H,10,11)/t2-/m1/s1
InChIKeyJOFZGZRXVKSFKN-UWTATZPHSA-N
MW193.18 g/mol
LogP-1.43
Rot. Bonds3

About (2S)-2-(oxaloamino)-3-sulfanylpropanoic acid

(2S)-2-(oxaloamino)-3-sulfanylpropanoic acid (PubChem CID 56596552) has the molecular formula C5H7NO5S and a molecular weight of 193.18 g/mol. Its IUPAC name is (2S)-2-(oxaloamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(oxaloamino)-3-sulfanylpropanoic acid
PubChem CID56596552
Molecular FormulaC5H7NO5S
Molecular Weight193.18 g/mol
Exact Mass193.00
IUPAC Name(2S)-2-(oxaloamino)-3-sulfanylpropanoic acid
SMILESO=C(O)C(=O)N[C@H](CS)C(=O)O
InChIInChI=1S/C5H7NO5S/c7-3(5(10)11)6-2(1-12)4(8)9/h2,12H,1H2,(H,6,7)(H,8,9)(H,10,11)/t2-/m1/s1
InChIKeyJOFZGZRXVKSFKN-UWTATZPHSA-N
XLogP-1.43
TPSA103.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(oxaloamino)-3-sulfanylpropanoic acid?
The IUPAC name of (2S)-2-(oxaloamino)-3-sulfanylpropanoic acid (CID 56596552) is (2S)-2-(oxaloamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-(oxaloamino)-3-sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-(oxaloamino)-3-sulfanylpropanoic acid is O=C(O)C(=O)N[C@H](CS)C(=O)O.
What is the InChIKey of (2S)-2-(oxaloamino)-3-sulfanylpropanoic acid?
The InChIKey is JOFZGZRXVKSFKN-UWTATZPHSA-N. The full InChI is InChI=1S/C5H7NO5S/c7-3(5(10)11)6-2(1-12)4(8)9/h2,12H,1H2,(H,6,7)(H,8,9)(H,10,11)/t2-/m1/s1.
What are the key properties of (2S)-2-(oxaloamino)-3-sulfanylpropanoic acid?
(2S)-2-(oxaloamino)-3-sulfanylpropanoic acid has a molecular weight of 193.18 g/mol, XLogP of -1.43, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(oxaloamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 56596552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).