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

C18H26NO5PS — CID 14103089

IUPAC(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid
SMILESCS[C@@H]1C[C@@H](C(=O)O)N(C(=O)CP(=O)(O)CCCCc2ccccc2)C1
InChIInChI=1S/C18H26NO5PS/c1-26-15-11-16(18(21)22)19(12-15)17(20)13-25(23,24)10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,21,22)(H,23,24)/t15-,16+/m1/s1
InChIKeyJYQRBOCGMCVLMP-CVEARBPZSA-N
MW399.45 g/mol
LogP2.70
Rot. Bonds9

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

(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 14103089) has the molecular formula C18H26NO5PS and a molecular weight of 399.45 g/mol. Its IUPAC name is (2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID14103089
Molecular FormulaC18H26NO5PS
Molecular Weight399.45 g/mol
Exact Mass399.13
IUPAC Name(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid
SMILESCS[C@@H]1C[C@@H](C(=O)O)N(C(=O)CP(=O)(O)CCCCc2ccccc2)C1
InChIInChI=1S/C18H26NO5PS/c1-26-15-11-16(18(21)22)19(12-15)17(20)13-25(23,24)10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,21,22)(H,23,24)/t15-,16+/m1/s1
InChIKeyJYQRBOCGMCVLMP-CVEARBPZSA-N
XLogP2.70
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.70
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,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid (CID 14103089) is (2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid is CS[C@@H]1C[C@@H](C(=O)O)N(C(=O)CP(=O)(O)CCCCc2ccccc2)C1.
What is the InChIKey of (2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is JYQRBOCGMCVLMP-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26NO5PS/c1-26-15-11-16(18(21)22)19(12-15)17(20)13-25(23,24)10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,21,22)(H,23,24)/t15-,16+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 2.70, 9 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-methylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14103089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).