(2R,4R)-4-(prop-2-enoxycarbonylamino)thiolane-2-carboxylic acid

C9H13NO4S — CID 178194587

IUPAC(2R,4R)-4-(prop-2-enoxycarbonylamino)thiolane-2-carboxylic acid
SMILESC=CCOC(=O)N[C@H]1CS[C@@H](C(=O)O)C1
InChIInChI=1S/C9H13NO4S/c1-2-3-14-9(13)10-6-4-7(8(11)12)15-5-6/h2,6-7H,1,3-5H2,(H,10,13)(H,11,12)/t6-,7-/m1/s1
InChIKeyOWJCGIWZHDGMMG-RNFRBKRXSA-N
MW231.27 g/mol
LogP0.86
Rot. Bonds4

About (2R,4R)-4-(prop-2-enoxycarbonylamino)thiolane-2-carboxylic acid

(2R,4R)-4-(prop-2-enoxycarbonylamino)thiolane-2-carboxylic acid (PubChem CID 178194587) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is (2R,4R)-4-(prop-2-enoxycarbonylamino)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-(prop-2-enoxycarbonylamino)thiolane-2-carboxylic acid
PubChem CID178194587
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name(2R,4R)-4-(prop-2-enoxycarbonylamino)thiolane-2-carboxylic acid
SMILESC=CCOC(=O)N[C@H]1CS[C@@H](C(=O)O)C1
InChIInChI=1S/C9H13NO4S/c1-2-3-14-9(13)10-6-4-7(8(11)12)15-5-6/h2,6-7H,1,3-5H2,(H,10,13)(H,11,12)/t6-,7-/m1/s1
InChIKeyOWJCGIWZHDGMMG-RNFRBKRXSA-N
XLogP0.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(prop-2-enoxycarbonylamino)thiolane-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-(prop-2-enoxycarbonylamino)thiolane-2-carboxylic acid (CID 178194587) is (2R,4R)-4-(prop-2-enoxycarbonylamino)thiolane-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-(prop-2-enoxycarbonylamino)thiolane-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-(prop-2-enoxycarbonylamino)thiolane-2-carboxylic acid is C=CCOC(=O)N[C@H]1CS[C@@H](C(=O)O)C1.
What is the InChIKey of (2R,4R)-4-(prop-2-enoxycarbonylamino)thiolane-2-carboxylic acid?
The InChIKey is OWJCGIWZHDGMMG-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-2-3-14-9(13)10-6-4-7(8(11)12)15-5-6/h2,6-7H,1,3-5H2,(H,10,13)(H,11,12)/t6-,7-/m1/s1.
What are the key properties of (2R,4R)-4-(prop-2-enoxycarbonylamino)thiolane-2-carboxylic acid?
(2R,4R)-4-(prop-2-enoxycarbonylamino)thiolane-2-carboxylic acid has a molecular weight of 231.27 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(prop-2-enoxycarbonylamino)thiolane-2-carboxylic acid is sourced from PubChem (CID 178194587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).