(2S,4S)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid

C13H18N2O4S — CID 64713053

IUPAC(2S,4S)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCCC(NC(=O)N1C[C@@H](O)C[C@H]1C(=O)O)c1cccs1
InChIInChI=1S/C13H18N2O4S/c1-2-9(11-4-3-5-20-11)14-13(19)15-7-8(16)6-10(15)12(17)18/h3-5,8-10,16H,2,6-7H2,1H3,(H,14,19)(H,17,18)/t8-,9?,10-/m0/s1
InChIKeyQWQCSYBSDCEBQA-SMILAEQMSA-N
MW298.36 g/mol
LogP1.43
Rot. Bonds4

About (2S,4S)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 64713053) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID64713053
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(2S,4S)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCCC(NC(=O)N1C[C@@H](O)C[C@H]1C(=O)O)c1cccs1
InChIInChI=1S/C13H18N2O4S/c1-2-9(11-4-3-5-20-11)14-13(19)15-7-8(16)6-10(15)12(17)18/h3-5,8-10,16H,2,6-7H2,1H3,(H,14,19)(H,17,18)/t8-,9?,10-/m0/s1
InChIKeyQWQCSYBSDCEBQA-SMILAEQMSA-N
XLogP1.43
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 78999392
4-methyl-1-(1-thiophen-2-ylpropylcarbamoyl)piperidine-2-carboxylic acid
CID 114425398
4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63292406
(2R,4R)-4-hydroxy-1-[1-(1H-imidazol-2-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 104871708
(2S,4S)-1-(butan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714443
4-hydroxy-1-(1-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61188920
3-methyl-N-(1-thiophen-2-ylpropyl)piperidine-1-carboxamide
CID 60547129
(2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64713050
(2S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 54955310
(2R,4S)-4-hydroxy-1-N-phenyl-2-N-[(1R)-1-thiophen-2-ylethyl]pyrrolidine-1,2-dicarboxamide
CID 7443725
(2S,4S)-4-hydroxy-1-N-phenyl-2-N-[(1R)-1-thiophen-2-ylethyl]pyrrolidine-1,2-dicarboxamide
CID 7443716
(2S,4R)-4-hydroxy-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylic acid
CID 30118146

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 64713053) is (2S,4S)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid is CCC(NC(=O)N1C[C@@H](O)C[C@H]1C(=O)O)c1cccs1.
What is the InChIKey of (2S,4S)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QWQCSYBSDCEBQA-SMILAEQMSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-9(11-4-3-5-20-11)14-13(19)15-7-8(16)6-10(15)12(17)18/h3-5,8-10,16H,2,6-7H2,1H3,(H,14,19)(H,17,18)/t8-,9?,10-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64713053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).