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

C23H28NO5PS — CID 14103092

IUPAC(2S,4S)-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-/m0/s1
InChIKeyVMIBUXWCIYBLHI-SFTDATJTSA-N
MW461.52 g/mol
LogP4.13
Rot. Bonds10

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

(2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 14103092) has the molecular formula C23H28NO5PS and a molecular weight of 461.52 g/mol. Its IUPAC name is (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID14103092
Molecular FormulaC23H28NO5PS
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC Name(2S,4S)-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-/m0/s1
InChIKeyVMIBUXWCIYBLHI-SFTDATJTSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid (CID 14103092) is (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-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,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is VMIBUXWCIYBLHI-SFTDATJTSA-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-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
(2S,4S)-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,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14103092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).