(2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid

C19H26N2O6 — CID 163225769

IUPAC(2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESCOC[C@H]1C[C@@H](C(=O)O)N(C(=O)CNC(=O)CCCOc2ccccc2)C1
InChIInChI=1S/C19H26N2O6/c1-26-13-14-10-16(19(24)25)21(12-14)18(23)11-20-17(22)8-5-9-27-15-6-3-2-4-7-15/h2-4,6-7,14,16H,5,8-13H2,1H3,(H,20,22)(H,24,25)/t14-,16-/m0/s1
InChIKeyXPJMTPVTMJXHLJ-HOCLYGCPSA-N
MW378.43 g/mol
LogP0.91
Rot. Bonds10

About (2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 163225769) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID163225769
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name(2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESCOC[C@H]1C[C@@H](C(=O)O)N(C(=O)CNC(=O)CCCOc2ccccc2)C1
InChIInChI=1S/C19H26N2O6/c1-26-13-14-10-16(19(24)25)21(12-14)18(23)11-20-17(22)8-5-9-27-15-6-3-2-4-7-15/h2-4,6-7,14,16H,5,8-13H2,1H3,(H,20,22)(H,24,25)/t14-,16-/m0/s1
InChIKeyXPJMTPVTMJXHLJ-HOCLYGCPSA-N
XLogP0.91
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 175438493
(2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225428
methyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163225362
1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene
CID 163225404
(2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225288
4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 175438748
5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 175926769
benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163226594
4-hydroxy-1-(2-phenoxyacetyl)pyrrolidine-2-carboxylic acid
CID 43184306
butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 176760380
(8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 163225779
N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2,2-difluoroethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 163226178

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid (CID 163225769) is (2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid is COC[C@H]1C[C@@H](C(=O)O)N(C(=O)CNC(=O)CCCOc2ccccc2)C1.
What is the InChIKey of (2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XPJMTPVTMJXHLJ-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-26-13-14-10-16(19(24)25)21(12-14)18(23)11-20-17(22)8-5-9-27-15-6-3-2-4-7-15/h2-4,6-7,14,16H,5,8-13H2,1H3,(H,20,22)(H,24,25)/t14-,16-/m0/s1.
What are the key properties of (2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 0.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163225769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).