1-(4-amino-4-carboxybutanoyl)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid

C20H27FN2O7 — CID 123523590

IUPAC1-(4-amino-4-carboxybutanoyl)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
SMILESNC(CCC(=O)N1CC(OCc2ccc(COCCF)cc2)CC1C(=O)O)C(=O)O
InChIInChI=1S/C20H27FN2O7/c21-7-8-29-11-13-1-3-14(4-2-13)12-30-15-9-17(20(27)28)23(10-15)18(24)6-5-16(22)19(25)26/h1-4,15-17H,5-12,22H2,(H,25,26)(H,27,28)
InChIKeyLUBNVAZURIMSFS-UHFFFAOYSA-N
MW426.44 g/mol
LogP0.94
Rot. Bonds12

About 1-(4-amino-4-carboxybutanoyl)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid

1-(4-amino-4-carboxybutanoyl)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid (PubChem CID 123523590) has the molecular formula C20H27FN2O7 and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-(4-amino-4-carboxybutanoyl)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-4-carboxybutanoyl)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
PubChem CID123523590
Molecular FormulaC20H27FN2O7
Molecular Weight426.44 g/mol
Exact Mass426.18
IUPAC Name1-(4-amino-4-carboxybutanoyl)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
SMILESNC(CCC(=O)N1CC(OCc2ccc(COCCF)cc2)CC1C(=O)O)C(=O)O
InChIInChI=1S/C20H27FN2O7/c21-7-8-29-11-13-1-3-14(4-2-13)12-30-15-9-17(20(27)28)23(10-15)18(24)6-5-16(22)19(25)26/h1-4,15-17H,5-12,22H2,(H,25,26)(H,27,28)
InChIKeyLUBNVAZURIMSFS-UHFFFAOYSA-N
XLogP0.94
TPSA139.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ac-Asp-D-Glu-Ile-Val-Hyp(Bn)(Bn)-Nva-OH
CID 644135
Benzyl 5-oxopyrrolidine-2-carboxylate
CID 108474
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 391517
Z-Ala Prolinal
CID 5388928
2-({1-[Benzyloxycarbonyl]pyrrolidin-2-yl}carbonylamino)pentanedioic acid
CID 3136528
1-(2-{[(Benzyloxy)carbonyl]amino}propanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 3236545
1-(4-Benzyloxycarbonylamino-4-carboxy-butyryl)-pyrrolidine-2-carboxylic acid
CID 13937817
2-Benzyloxycarbonylamino-4-(carboxymethyl-cyclopentyl-carbamoyl)-butyric acid
CID 13937819
Cbz-DL-Ala-D-gGlu-Pro-OH
CID 44316742
(2S)-1-[(2S)-2-[[1-carboxy-4-(phenylmethoxycarbonylamino)butyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 44316798
Cbz-DL-Lys-D-gGlu-Pro-OH
CID 44316849
(S)-4-Acetylamino-4-[(S)-1-((S)-1-{(S)-1-[(2S,4R)-4-benzyloxy-2-((S)-1-formyl-propylcarbamoyl)-pyrrolidine-1-carbonyl]-2-methyl-propylcarbamoyl}-2-methyl-propylcarbamoyl)-2-carboxy-ethylcarbamoyl]-butyric acid
CID 44353311

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-carboxybutanoyl)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-amino-4-carboxybutanoyl)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid (CID 123523590) is 1-(4-amino-4-carboxybutanoyl)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-amino-4-carboxybutanoyl)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-amino-4-carboxybutanoyl)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid is NC(CCC(=O)N1CC(OCc2ccc(COCCF)cc2)CC1C(=O)O)C(=O)O.
What is the InChIKey of 1-(4-amino-4-carboxybutanoyl)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is LUBNVAZURIMSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O7/c21-7-8-29-11-13-1-3-14(4-2-13)12-30-15-9-17(20(27)28)23(10-15)18(24)6-5-16(22)19(25)26/h1-4,15-17H,5-12,22H2,(H,25,26)(H,27,28).
What are the key properties of 1-(4-amino-4-carboxybutanoyl)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
1-(4-amino-4-carboxybutanoyl)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 426.44 g/mol, XLogP of 0.94, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-carboxybutanoyl)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123523590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).