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

C23H28NO5P — CID 14103082

IUPAC(2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)CP(=O)(O)CCCCc1ccccc1
InChIInChI=1S/C23H28NO5P/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)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
InChIKeyBHKXPJWNFCSLET-RTWAWAEBSA-N
MW429.45 g/mol
LogP3.75
Rot. Bonds9

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

(2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylpyrrolidine-2-carboxylic acid (PubChem CID 14103082) has the molecular formula C23H28NO5P and a molecular weight of 429.45 g/mol. Its IUPAC name is (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylpyrrolidine-2-carboxylic acid
PubChem CID14103082
Molecular FormulaC23H28NO5P
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Name(2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)CP(=O)(O)CCCCc1ccccc1
InChIInChI=1S/C23H28NO5P/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)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
InChIKeyBHKXPJWNFCSLET-RTWAWAEBSA-N
XLogP3.75
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylpyrrolidine-2-carboxylic acid (CID 14103082) is (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)CP(=O)(O)CCCCc1ccccc1.
What is the InChIKey of (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is BHKXPJWNFCSLET-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H28NO5P/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)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,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 429.45 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14103082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).