(2S,4S)-4-(4-methoxyphenoxy)-1-(2-sulfanylacetyl)pyrrolidine-2-carboxylic acid

C14H17NO5S — CID 22819370

IUPAC(2S,4S)-4-(4-methoxyphenoxy)-1-(2-sulfanylacetyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)CS)C2)cc1
InChIInChI=1S/C14H17NO5S/c1-19-9-2-4-10(5-3-9)20-11-6-12(14(17)18)15(7-11)13(16)8-21/h2-5,11-12,21H,6-8H2,1H3,(H,17,18)/t11-,12-/m0/s1
InChIKeyPPPXLMNSWBPFSH-RYUDHWBXSA-N
MW311.36 g/mol
LogP1.06
Rot. Bonds5

About (2S,4S)-4-(4-methoxyphenoxy)-1-(2-sulfanylacetyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-(4-methoxyphenoxy)-1-(2-sulfanylacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 22819370) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2S,4S)-4-(4-methoxyphenoxy)-1-(2-sulfanylacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(4-methoxyphenoxy)-1-(2-sulfanylacetyl)pyrrolidine-2-carboxylic acid
PubChem CID22819370
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name(2S,4S)-4-(4-methoxyphenoxy)-1-(2-sulfanylacetyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)CS)C2)cc1
InChIInChI=1S/C14H17NO5S/c1-19-9-2-4-10(5-3-9)20-11-6-12(14(17)18)15(7-11)13(16)8-21/h2-5,11-12,21H,6-8H2,1H3,(H,17,18)/t11-,12-/m0/s1
InChIKeyPPPXLMNSWBPFSH-RYUDHWBXSA-N
XLogP1.06
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4S)-4-(4-methoxyphenoxy)-1-(2-sulfanylacetyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-methoxycarbonylphenoxy)pyrrolidine-2-carboxylic acid
CID 171141691
4-phenoxy-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 175438650
(2R,4R)-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid
CID 137368071
(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168
(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid
CID 58778842
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid
CID 56831487
(2R,4S)-1-N-[(4-methoxyphenyl)methyl]-2-N-methyl-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 110196892
(2R,4R)-4-(4-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006996
4-methoxy-1-[2-(2-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 24694883
1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 120534457
(2S,4S)-1-[2-(2-methoxyethoxy)acetyl]-N-methyl-4-phenoxypyrrolidine-2-carboxamide
CID 110198236
(2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid
CID 54775495

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-methoxyphenoxy)-1-(2-sulfanylacetyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(4-methoxyphenoxy)-1-(2-sulfanylacetyl)pyrrolidine-2-carboxylic acid (CID 22819370) is (2S,4S)-4-(4-methoxyphenoxy)-1-(2-sulfanylacetyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(4-methoxyphenoxy)-1-(2-sulfanylacetyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(4-methoxyphenoxy)-1-(2-sulfanylacetyl)pyrrolidine-2-carboxylic acid is COc1ccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)CS)C2)cc1.
What is the InChIKey of (2S,4S)-4-(4-methoxyphenoxy)-1-(2-sulfanylacetyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PPPXLMNSWBPFSH-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-19-9-2-4-10(5-3-9)20-11-6-12(14(17)18)15(7-11)13(16)8-21/h2-5,11-12,21H,6-8H2,1H3,(H,17,18)/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-4-(4-methoxyphenoxy)-1-(2-sulfanylacetyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(4-methoxyphenoxy)-1-(2-sulfanylacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-methoxyphenoxy)-1-(2-sulfanylacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22819370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).