2-methyl-1-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]pyrrolidine-2-carboxylic acid

C20H35N3O6 — CID 68761906

IUPAC2-methyl-1-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NCC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCCC1(C)C(=O)O)C(C)C
InChIInChI=1S/C20H35N3O6/c1-12(2)15(17(26)23-10-8-9-20(23,7)18(27)28)22-16(25)13(3)21-11-14(24)29-19(4,5)6/h12-13,15,21H,8-11H2,1-7H3,(H,22,25)(H,27,28)
InChIKeyBGGFAGZUEWVAQJ-UHFFFAOYSA-N
MW413.52 g/mol
LogP0.91
Rot. Bonds8

About 2-methyl-1-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]pyrrolidine-2-carboxylic acid

2-methyl-1-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 68761906) has the molecular formula C20H35N3O6 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-methyl-1-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID68761906
Molecular FormulaC20H35N3O6
Molecular Weight413.52 g/mol
Exact Mass413.25
IUPAC Name2-methyl-1-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NCC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCCC1(C)C(=O)O)C(C)C
InChIInChI=1S/C20H35N3O6/c1-12(2)15(17(26)23-10-8-9-20(23,7)18(27)28)22-16(25)13(3)21-11-14(24)29-19(4,5)6/h12-13,15,21H,8-11H2,1-7H3,(H,22,25)(H,27,28)
InChIKeyBGGFAGZUEWVAQJ-UHFFFAOYSA-N
XLogP0.91
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 67495534
(2R)-2-cyclohexyl-1-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54027217
2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 42614787
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 27281688
(2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 129277159
2-methyl-1-(2,3,3-trimethylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 83144196
1-(2-methoxypropanoyl)-2-methylpiperidine-2-carboxylic acid
CID 104595518
(2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 175670844
(2S)-2-methyl-1-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70536870
2-methyl-1-[3-(propan-2-ylamino)propanoyl]piperidine-2-carboxylic acid
CID 113430915
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
2-methyl-1-(2-propylpentanoyl)pyrrolidine-2-carboxylic acid
CID 82985562

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]pyrrolidine-2-carboxylic acid (CID 68761906) is 2-methyl-1-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]pyrrolidine-2-carboxylic acid is CC(NCC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCCC1(C)C(=O)O)C(C)C.
What is the InChIKey of 2-methyl-1-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BGGFAGZUEWVAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O6/c1-12(2)15(17(26)23-10-8-9-20(23,7)18(27)28)22-16(25)13(3)21-11-14(24)29-19(4,5)6/h12-13,15,21H,8-11H2,1-7H3,(H,22,25)(H,27,28).
What are the key properties of 2-methyl-1-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]pyrrolidine-2-carboxylic acid?
2-methyl-1-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 413.52 g/mol, XLogP of 0.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68761906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).