(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]pyrrolidine-2-carboxylic acid

C16H22N2O5S — CID 10338222

About (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 10338222) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 10338222
• Molecular Formula: C16H22N2O5S
• Molecular Weight: 354.43 g/mol
• Exact Mass: 354.12
• IUPAC Name: (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)c1ccsc1
• InChI: InChI=1S/C16H22N2O5S/c1-16(2,3)23-15(22)17-12(10-6-8-24-9-10)13(19)18-7-4-5-11(18)14(20)21/h6,8-9,11-12H,4-5,7H2,1-3H3,(H,17,22)(H,20,21)/t11-,12+/m0/s1
• InChIKey: VAUKDIGODXOZLO-NWDGAFQWSA-N
• XLogP: 2.39
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.43
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]pyrrolidine-2-carboxylic acid (CID 10338222) is (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)c1ccsc1.

What is the InChIKey of (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is VAUKDIGODXOZLO-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-16(2,3)23-15(22)17-12(10-6-8-24-9-10)13(19)18-7-4-5-11(18)14(20)21/h6,8-9,11-12H,4-5,7H2,1-3H3,(H,17,22)(H,20,21)/t11-,12+/m0/s1.

What are the key properties of (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 354.43 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10338222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).