(2S,4S)-4-[(4,4-dimethylcyclohexyl)-methylsulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C19H34N2O6S — CID 66971304

IUPAC(2S,4S)-4-[(4,4-dimethylcyclohexyl)-methylsulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C)CCC(N([C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)S(C)(=O)=O)CC1
InChIInChI=1S/C19H34N2O6S/c1-18(2,3)27-17(24)20-12-14(11-15(20)16(22)23)21(28(6,25)26)13-7-9-19(4,5)10-8-13/h13-15H,7-12H2,1-6H3,(H,22,23)/t14-,15-/m0/s1
InChIKeyBKZTZBPFKJUCFM-GJZGRUSLSA-N
MW418.56 g/mol
LogP2.68
Rot. Bonds4

About (2S,4S)-4-[(4,4-dimethylcyclohexyl)-methylsulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[(4,4-dimethylcyclohexyl)-methylsulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 66971304) has the molecular formula C19H34N2O6S and a molecular weight of 418.56 g/mol. Its IUPAC name is (2S,4S)-4-[(4,4-dimethylcyclohexyl)-methylsulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(4,4-dimethylcyclohexyl)-methylsulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID66971304
Molecular FormulaC19H34N2O6S
Molecular Weight418.56 g/mol
Exact Mass418.21
IUPAC Name(2S,4S)-4-[(4,4-dimethylcyclohexyl)-methylsulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C)CCC(N([C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)S(C)(=O)=O)CC1
InChIInChI=1S/C19H34N2O6S/c1-18(2,3)27-17(24)20-12-14(11-15(20)16(22)23)21(28(6,25)26)13-7-9-19(4,5)10-8-13/h13-15H,7-12H2,1-6H3,(H,22,23)/t14-,15-/m0/s1
InChIKeyBKZTZBPFKJUCFM-GJZGRUSLSA-N
XLogP2.68
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-4-[(4,4-dimethylcyclohexyl)-methylsulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66971228
(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66971194
(2S,4S)-4-[2,2-dimethylpropanoyl-(1-methylcyclohexyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 174160199
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 54148811
(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 95381249
tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66970916
tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate
CID 66970881
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
(2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54035095
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(4,4-dimethylcyclohexyl)-methylsulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(4,4-dimethylcyclohexyl)-methylsulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 66971304) is (2S,4S)-4-[(4,4-dimethylcyclohexyl)-methylsulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(4,4-dimethylcyclohexyl)-methylsulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(4,4-dimethylcyclohexyl)-methylsulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC1(C)CCC(N([C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)S(C)(=O)=O)CC1.
What is the InChIKey of (2S,4S)-4-[(4,4-dimethylcyclohexyl)-methylsulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BKZTZBPFKJUCFM-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H34N2O6S/c1-18(2,3)27-17(24)20-12-14(11-15(20)16(22)23)21(28(6,25)26)13-7-9-19(4,5)10-8-13/h13-15H,7-12H2,1-6H3,(H,22,23)/t14-,15-/m0/s1.
What are the key properties of (2S,4S)-4-[(4,4-dimethylcyclohexyl)-methylsulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(4,4-dimethylcyclohexyl)-methylsulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 418.56 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(4,4-dimethylcyclohexyl)-methylsulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66971304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).