(2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid

C20H28N2O6 — CID 70052326

IUPAC(2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESC[C@H](N)C(=O)N1CC(OCc2ccccc2)C[C@]1(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O6/c1-13(21)16(23)22-11-15(27-12-14-8-6-5-7-9-14)10-20(22,17(24)25)18(26)28-19(2,3)4/h5-9,13,15H,10-12,21H2,1-4H3,(H,24,25)/t13-,15?,20-/m0/s1
InChIKeyWZQAVLRIPUJIQT-UKEAJUSLSA-N
MW392.45 g/mol
LogP1.32
Rot. Bonds6

About (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid (PubChem CID 70052326) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
PubChem CID70052326
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESC[C@H](N)C(=O)N1CC(OCc2ccccc2)C[C@]1(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O6/c1-13(21)16(23)22-11-15(27-12-14-8-6-5-7-9-14)10-20(22,17(24)25)18(26)28-19(2,3)4/h5-9,13,15H,10-12,21H2,1-4H3,(H,24,25)/t13-,15?,20-/m0/s1
InChIKeyWZQAVLRIPUJIQT-UKEAJUSLSA-N
XLogP1.32
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 171098258
2-O'-tert-butyl 2-O-methyl (2S)-1-[(2S)-2-aminopropanoyl]-4-prop-2-enoxypyrrolidine-2,2-dicarboxylate
CID 70072161
tert-butyl (2S,4S)-2-benzyl-2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 155391049
2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate
CID 152707496
tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 155391602
tert-butyl (7R)-7-methyl-2-phenylmethoxy-8-oxa-5-azaspiro[3.5]nonane-5-carboxylate
CID 121282478
1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 142089520
tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 11953306
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
1-O-benzyl 2-O-tert-butyl (2S)-2-phenylazetidine-1,2-dicarboxylate
CID 102450733
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid (CID 70052326) is (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid is C[C@H](N)C(=O)N1CC(OCc2ccccc2)C[C@]1(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The InChIKey is WZQAVLRIPUJIQT-UKEAJUSLSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-13(21)16(23)22-11-15(27-12-14-8-6-5-7-9-14)10-20(22,17(24)25)18(26)28-19(2,3)4/h5-9,13,15H,10-12,21H2,1-4H3,(H,24,25)/t13-,15?,20-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid has a molecular weight of 392.45 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70052326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).