tert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate;(2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]pentanoic acid

C31H54N4O10 — CID 175700322

IUPACtert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate;(2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]pentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1=O.CC[C@H](C)[C@@H](C(=O)OC)N1CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C16H28N2O5.C15H26N2O5/c1-7-11(2)13(14(20)22-6)18-9-8-17(10-12(18)19)15(21)23-16(3,4)5;1-6-10(2)12(13(19)20)17-8-7-16(9-11(17)18)14(21)22-15(3,4)5/h11,13H,7-10H2,1-6H3;10,12H,6-9H2,1-5H3,(H,19,20)/t11-,13-;10-,12-/m00/s1
InChIKeyRZBMHIUBEDPDSS-FRJVPODDSA-N
MW642.79 g/mol
LogP3.22
Rot. Bonds8

About tert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate;(2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]pentanoic acid

tert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate;(2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]pentanoic acid (PubChem CID 175700322) has the molecular formula C31H54N4O10 and a molecular weight of 642.79 g/mol. Its IUPAC name is tert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate;(2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Nametert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate;(2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]pentanoic acid
PubChem CID175700322
Molecular FormulaC31H54N4O10
Molecular Weight642.79 g/mol
Exact Mass642.38
IUPAC Nametert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate;(2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]pentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1=O.CC[C@H](C)[C@@H](C(=O)OC)N1CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C16H28N2O5.C15H26N2O5/c1-7-11(2)13(14(20)22-6)18-9-8-17(10-12(18)19)15(21)23-16(3,4)5;1-6-10(2)12(13(19)20)17-8-7-16(9-11(17)18)14(21)22-15(3,4)5/h11,13H,7-10H2,1-6H3;10,12H,6-9H2,1-5H3,(H,19,20)/t11-,13-;10-,12-/m00/s1
InChIKeyRZBMHIUBEDPDSS-FRJVPODDSA-N
XLogP3.22
TPSA163.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.79
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate;(2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]pentanoic acid with MolForge

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Related Compounds

tert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate
CID 155280482
tert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate
CID 95636021
tert-butyl 4-(1-methoxy-3-methyl-1-oxobutan-2-yl)piperazine-1-carboxylate
CID 102205627
tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxopiperazine-1-carboxylate
CID 11045432
tert-butyl 4-decyl-3-oxopiperazine-1-carboxylate
CID 70137747
tert-butyl 4-[(2S)-3-methoxy-2-methyl-3-oxopropyl]piperazine-1-carboxylate
CID 25418682
tert-butyl 6-(3-methylpentan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398022
tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 24730213
tert-butyl 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 44549256
tert-butyl 4-[(2R)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583758
tert-butyl 4-[(2S)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583757
tert-butyl 4-[(2R)-2-aminopropanoyl]piperazine-1-carboxylate
CID 28505550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate;(2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]pentanoic acid?
The IUPAC name of tert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate;(2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]pentanoic acid (CID 175700322) is tert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate;(2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]pentanoic acid.
What is the SMILES notation for tert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate;(2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]pentanoic acid?
The canonical SMILES for tert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate;(2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]pentanoic acid is CC[C@H](C)[C@@H](C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1=O.CC[C@H](C)[C@@H](C(=O)OC)N1CCN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate;(2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]pentanoic acid?
The InChIKey is RZBMHIUBEDPDSS-FRJVPODDSA-N. The full InChI is InChI=1S/C16H28N2O5.C15H26N2O5/c1-7-11(2)13(14(20)22-6)18-9-8-17(10-12(18)19)15(21)23-16(3,4)5;1-6-10(2)12(13(19)20)17-8-7-16(9-11(17)18)14(21)22-15(3,4)5/h11,13H,7-10H2,1-6H3;10,12H,6-9H2,1-5H3,(H,19,20)/t11-,13-;10-,12-/m00/s1.
What are the key properties of tert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate;(2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]pentanoic acid?
tert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate;(2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]pentanoic acid has a molecular weight of 642.79 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate;(2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]pentanoic acid is sourced from PubChem (CID 175700322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).