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

C17H24NO5P — CID 12962091

IUPAC(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CP(=O)(O)CCCCc1ccccc1
InChIInChI=1S/C17H24NO5P/c19-16(18-11-6-10-15(18)17(20)21)13-24(22,23)12-5-4-9-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13H2,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyOVVFJXPYMIMYNK-HNNXBMFYSA-N
MW353.36 g/mol
LogP2.36
Rot. Bonds8

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

(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 12962091) has the molecular formula C17H24NO5P and a molecular weight of 353.36 g/mol. Its IUPAC name is (2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID12962091
Molecular FormulaC17H24NO5P
Molecular Weight353.36 g/mol
Exact Mass353.14
IUPAC Name(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CP(=O)(O)CCCCc1ccccc1
InChIInChI=1S/C17H24NO5P/c19-16(18-11-6-10-15(18)17(20)21)13-24(22,23)12-5-4-9-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13H2,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyOVVFJXPYMIMYNK-HNNXBMFYSA-N
XLogP2.36
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.36
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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Related Compounds

Ceronapril
CID 189729
Fosinoprilat
CID 62956
(2S)-1-[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 14212864
(2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 14630769
disodium;(2S)-1-[(2S)-2-[[oxido(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 44280849
(cis)-4-Cyclohexyl-1-[[hydroxy(4-phenylbutyl)phosphinyl]acetyl]-L-proline
CID 12962086
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)-1-[6-amino-2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]hexanoyl]pyrrolidine-2-carboxylic acid
CID 13373233
(2S)-1-[(2S)-2-[hydroxy(4-phenylbutyl)phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 13585500
(2S)-1-[(2S)-6-amino-2-[hydroxy(2-phenylethyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carboxylic acid
CID 13945827
(2S)-1-[(2S)-6-amino-2-[hydroxy(3-phenylpropyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carboxylic acid
CID 13945913

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid (CID 12962091) is (2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CP(=O)(O)CCCCc1ccccc1.
What is the InChIKey of (2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OVVFJXPYMIMYNK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24NO5P/c19-16(18-11-6-10-15(18)17(20)21)13-24(22,23)12-5-4-9-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13H2,(H,20,21)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 353.36 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12962091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).