(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid

C17H30N2O5 — CID 11595335

IUPAC(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid
SMILESCC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1C(=O)O)C(C)(C)C
InChIInChI=1S/C17H30N2O5/c1-10(2)9-24-16(23)18-13(17(4,5)6)14(20)19-8-11(3)7-12(19)15(21)22/h10-13H,7-9H2,1-6H3,(H,18,23)(H,21,22)/t11-,12+,13-/m1/s1
InChIKeyOPMINGDKCSKUSF-FRRDWIJNSA-N
MW342.44 g/mol
LogP2.10
Rot. Bonds5

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid (PubChem CID 11595335) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid
PubChem CID11595335
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid
SMILESCC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1C(=O)O)C(C)(C)C
InChIInChI=1S/C17H30N2O5/c1-10(2)9-24-16(23)18-13(17(4,5)6)14(20)19-8-11(3)7-12(19)15(21)22/h10-13H,7-9H2,1-6H3,(H,18,23)(H,21,22)/t11-,12+,13-/m1/s1
InChIKeyOPMINGDKCSKUSF-FRRDWIJNSA-N
XLogP2.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245
(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 123195717
(4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 58715260
(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(oxetan-3-yl)pyrrolidine-2-carboxylic acid
CID 168976254
(2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane
CID 143354205
4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 175150377
N-[(2S)-1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylpropanamide;methyl formate;propane
CID 165393780
(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 155011749
(2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118245943
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70229204
methyl 2-[[3-[[1-[3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxooctanoyl]amino]acetate
CID 21016957

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid (CID 11595335) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid is CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1C(=O)O)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid?
The InChIKey is OPMINGDKCSKUSF-FRRDWIJNSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-10(2)9-24-16(23)18-13(17(4,5)6)14(20)19-8-11(3)7-12(19)15(21)22/h10-13H,7-9H2,1-6H3,(H,18,23)(H,21,22)/t11-,12+,13-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 342.44 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11595335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).