(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid

C23H28NO5PS — CID 14103091

IUPAC(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](Sc2ccccc2)CN1C(=O)CP(=O)(O)CCCCc1ccccc1
InChIInChI=1S/C23H28NO5PS/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)31-19-12-5-2-6-13-19/h1-6,9-10,12-13,20-21H,7-8,11,14-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1
InChIKeyVMIBUXWCIYBLHI-RTWAWAEBSA-N
MW461.52 g/mol
LogP4.13
Rot. Bonds10

About (2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 14103091) has the molecular formula C23H28NO5PS and a molecular weight of 461.52 g/mol. Its IUPAC name is (2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID14103091
Molecular FormulaC23H28NO5PS
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC Name(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](Sc2ccccc2)CN1C(=O)CP(=O)(O)CCCCc1ccccc1
InChIInChI=1S/C23H28NO5PS/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)31-19-12-5-2-6-13-19/h1-6,9-10,12-13,20-21H,7-8,11,14-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1
InChIKeyVMIBUXWCIYBLHI-RTWAWAEBSA-N
XLogP4.13
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Zofenopril
CID 92400
(2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 14630749
(2S,4S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 14630751
1-{2-[Hydroxy-(4-phenyl-butyl)-phosphinoyl]-acetyl}-pyrrolidine-2-carboxylic acid
CID 12962091
7-[2-[Hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 13136851
(S)-7-[[Hydroxy(4-phenylbutyl)phosphinyl)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 13136852
(2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid
CID 14103088
(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid
CID 14103089
lithium (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
CID 70686892
(2S)-1-[(2S)-3-[hydroxy(4-phenylbutyl)phosphoryl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 44307121
lithium (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 44387247
1-(3-Benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 12849515

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid (CID 14103091) is (2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](Sc2ccccc2)CN1C(=O)CP(=O)(O)CCCCc1ccccc1.
What is the InChIKey of (2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is VMIBUXWCIYBLHI-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H28NO5PS/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)31-19-12-5-2-6-13-19/h1-6,9-10,12-13,20-21H,7-8,11,14-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 461.52 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14103091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).