(2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid

C18H32N2O6 — CID 175146052

IUPAC(2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(OC(C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H32N2O6/c1-11(25-17(2,3)4)13(19-16(24)26-18(5,6)7)14(21)20-10-8-9-12(20)15(22)23/h11-13H,8-10H2,1-7H3,(H,19,24)(H,22,23)/t11?,12-,13?/m0/s1
InChIKeyWSNKDPVQSFTVBN-CPCZMJQVSA-N
MW372.46 g/mol
LogP2.16
Rot. Bonds5

About (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175146052) has the molecular formula C18H32N2O6 and a molecular weight of 372.46 g/mol. Its IUPAC name is (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID175146052
Molecular FormulaC18H32N2O6
Molecular Weight372.46 g/mol
Exact Mass372.23
IUPAC Name(2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(OC(C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H32N2O6/c1-11(25-17(2,3)4)13(19-16(24)26-18(5,6)7)14(21)20-10-8-9-12(20)15(22)23/h11-13H,8-10H2,1-7H3,(H,19,24)(H,22,23)/t11?,12-,13?/m0/s1
InChIKeyWSNKDPVQSFTVBN-CPCZMJQVSA-N
XLogP2.16
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 175132001
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
(2S)-1-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 25067881
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167
1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 133124873
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 51056037
(2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 132993186
(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 70041421
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 73355884

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid (CID 175146052) is (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid is CC(OC(C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WSNKDPVQSFTVBN-CPCZMJQVSA-N. The full InChI is InChI=1S/C18H32N2O6/c1-11(25-17(2,3)4)13(19-16(24)26-18(5,6)7)14(21)20-10-8-9-12(20)15(22)23/h11-13H,8-10H2,1-7H3,(H,19,24)(H,22,23)/t11?,12-,13?/m0/s1.
What are the key properties of (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 372.46 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175146052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).