(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid

C20H36N4O8 — CID 159524405

IUPAC(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1.O=C(O)[C@@H]1CNCCN1
InChIInChI=1S/C15H26N2O6.C5H10N2O2/c1-14(2,3)22-12(20)16-7-8-17(10(9-16)11(18)19)13(21)23-15(4,5)6;8-5(9)4-3-6-1-2-7-4/h10H,7-9H2,1-6H3,(H,18,19);4,6-7H,1-3H2,(H,8,9)/t10-;4-/m00/s1
InChIKeyMCFBDIGWSJCOSG-YBVIJTQESA-N
MW460.53 g/mol
LogP0.56
Rot. Bonds2

About (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid

(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid (PubChem CID 159524405) has the molecular formula C20H36N4O8 and a molecular weight of 460.53 g/mol. Its IUPAC name is (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid
PubChem CID159524405
Molecular FormulaC20H36N4O8
Molecular Weight460.53 g/mol
Exact Mass460.25
IUPAC Name(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1.O=C(O)[C@@H]1CNCCN1
InChIInChI=1S/C15H26N2O6.C5H10N2O2/c1-14(2,3)22-12(20)16-7-8-17(10(9-16)11(18)19)13(21)23-15(4,5)6;8-5(9)4-3-6-1-2-7-4/h10H,7-9H2,1-6H3,(H,18,19);4,6-7H,1-3H2,(H,8,9)/t10-;4-/m00/s1
InChIKeyMCFBDIGWSJCOSG-YBVIJTQESA-N
XLogP0.56
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95970021
(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
CID 95387291
ethene;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;9H-fluoren-9-ylmethyl carbonochloridate;methane;(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid;propa-1,2-diene;dihydrochloride
CID 158356200
4-(2-methylpropanoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 138986876
4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid
CID 66569646
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
1-(cyclohexylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 42609004
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(thiophene-2-carbonyl)piperazine-2-carboxylic acid
CID 97173860
4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid
CID 167857436
(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 154574539
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
CID 84709488

Frequently Asked Questions

What is the IUPAC name of (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid?
The IUPAC name of (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid (CID 159524405) is (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1.O=C(O)[C@@H]1CNCCN1.
What is the InChIKey of (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid?
The InChIKey is MCFBDIGWSJCOSG-YBVIJTQESA-N. The full InChI is InChI=1S/C15H26N2O6.C5H10N2O2/c1-14(2,3)22-12(20)16-7-8-17(10(9-16)11(18)19)13(21)23-15(4,5)6;8-5(9)4-3-6-1-2-7-4/h10H,7-9H2,1-6H3,(H,18,19);4,6-7H,1-3H2,(H,8,9)/t10-;4-/m00/s1.
What are the key properties of (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid?
(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 0.56, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid is sourced from PubChem (CID 159524405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).