2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-2-carboxylic acid

C19H35N3O6 — CID 90762299

IUPAC2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-2-carboxylic acid
SMILESCCC1(C(=O)O)CN(C(=O)OC(C)(C)C)CCN1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H35N3O6/c1-8-19(14(23)24)13-21(16(26)28-18(5,6)7)11-12-22(19)10-9-20-15(25)27-17(2,3)4/h8-13H2,1-7H3,(H,20,25)(H,23,24)
InChIKeyGAMFLQJSPILDOV-UHFFFAOYSA-N
MW401.50 g/mol
LogP2.30
Rot. Bonds5

About 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-2-carboxylic acid

2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-2-carboxylic acid (PubChem CID 90762299) has the molecular formula C19H35N3O6 and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-2-carboxylic acid
PubChem CID90762299
Molecular FormulaC19H35N3O6
Molecular Weight401.50 g/mol
Exact Mass401.25
IUPAC Name2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-2-carboxylic acid
SMILESCCC1(C(=O)O)CN(C(=O)OC(C)(C)C)CCN1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H35N3O6/c1-8-19(14(23)24)13-21(16(26)28-18(5,6)7)11-12-22(19)10-9-20-15(25)27-17(2,3)4/h8-13H2,1-7H3,(H,20,25)(H,23,24)
InChIKeyGAMFLQJSPILDOV-UHFFFAOYSA-N
XLogP2.30
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate
CID 110397582
(2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid
CID 68822623
tert-butyl 4-(2-methoxyethyl)-3,3-dimethylpiperazine-1-carboxylate
CID 118704567
tert-butyl 3-[2-(ethylamino)-2-oxoethoxy]-3-methylpyrrolidine-1-carboxylate
CID 83207478
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl 3-ethyl-3-(methylamino)pyrrolidine-1-carboxylate
CID 145231619
(2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 123588161
1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate
CID 170330703
tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate
CID 118798712
tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate
CID 156538156
tert-butyl N-[2-[(4-acetylpiperazine-1-carbonyl)amino]ethyl]carbamate
CID 108864367
5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
CID 165453928

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-2-carboxylic acid?
The IUPAC name of 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-2-carboxylic acid (CID 90762299) is 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-2-carboxylic acid is CCC1(C(=O)O)CN(C(=O)OC(C)(C)C)CCN1CCNC(=O)OC(C)(C)C.
What is the InChIKey of 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-2-carboxylic acid?
The InChIKey is GAMFLQJSPILDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O6/c1-8-19(14(23)24)13-21(16(26)28-18(5,6)7)11-12-22(19)10-9-20-15(25)27-17(2,3)4/h8-13H2,1-7H3,(H,20,25)(H,23,24).
What are the key properties of 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-2-carboxylic acid?
2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-2-carboxylic acid has a molecular weight of 401.50 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 90762299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).