(2R)-2-(carboxymethylamino)-3-sulfanylpropanoic acid

C5H9NO4S — CID 22796839

IUPAC(2R)-2-(carboxymethylamino)-3-sulfanylpropanoic acid
SMILESO=C(O)CN[C@@H](CS)C(=O)O
InChIInChI=1S/C5H9NO4S/c7-4(8)1-6-3(2-11)5(9)10/h3,6,11H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1
InChIKeyVUCDIRJQEQYQRN-VKHMYHEASA-N
MW179.20 g/mol
LogP-0.96
Rot. Bonds5

About (2R)-2-(carboxymethylamino)-3-sulfanylpropanoic acid

(2R)-2-(carboxymethylamino)-3-sulfanylpropanoic acid (PubChem CID 22796839) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is (2R)-2-(carboxymethylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(carboxymethylamino)-3-sulfanylpropanoic acid
PubChem CID22796839
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name(2R)-2-(carboxymethylamino)-3-sulfanylpropanoic acid
SMILESO=C(O)CN[C@@H](CS)C(=O)O
InChIInChI=1S/C5H9NO4S/c7-4(8)1-6-3(2-11)5(9)10/h3,6,11H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1
InChIKeyVUCDIRJQEQYQRN-VKHMYHEASA-N
XLogP-0.96
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(carboxymethylamino)-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(carboxymethylamino)-3-sulfanylpropanoic acid (CID 22796839) is (2R)-2-(carboxymethylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(carboxymethylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(carboxymethylamino)-3-sulfanylpropanoic acid is O=C(O)CN[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-(carboxymethylamino)-3-sulfanylpropanoic acid?
The InChIKey is VUCDIRJQEQYQRN-VKHMYHEASA-N. The full InChI is InChI=1S/C5H9NO4S/c7-4(8)1-6-3(2-11)5(9)10/h3,6,11H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1.
What are the key properties of (2R)-2-(carboxymethylamino)-3-sulfanylpropanoic acid?
(2R)-2-(carboxymethylamino)-3-sulfanylpropanoic acid has a molecular weight of 179.20 g/mol, XLogP of -0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(carboxymethylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 22796839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).