4-O-benzyl 1-O-tert-butyl (2S)-2-[[(3R)-1-(4-ethylhexanoyl)piperidine-3-carbonyl]amino]butanedioate

C29H44N2O6 — CID 89154134

IUPAC4-O-benzyl 1-O-tert-butyl (2S)-2-[[(3R)-1-(4-ethylhexanoyl)piperidine-3-carbonyl]amino]butanedioate
SMILESCCC(CC)CCC(=O)N1CCC[C@@H](C(=O)N[C@@H](CC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H44N2O6/c1-6-21(7-2)15-16-25(32)31-17-11-14-23(19-31)27(34)30-24(28(35)37-29(3,4)5)18-26(33)36-20-22-12-9-8-10-13-22/h8-10,12-13,21,23-24H,6-7,11,14-20H2,1-5H3,(H,30,34)/t23-,24+/m1/s1
InChIKeyGTDYTZOELQACNO-RPWUZVMVSA-N
MW516.68 g/mol
LogP4.40
Rot. Bonds12

About 4-O-benzyl 1-O-tert-butyl (2S)-2-[[(3R)-1-(4-ethylhexanoyl)piperidine-3-carbonyl]amino]butanedioate

4-O-benzyl 1-O-tert-butyl (2S)-2-[[(3R)-1-(4-ethylhexanoyl)piperidine-3-carbonyl]amino]butanedioate (PubChem CID 89154134) has the molecular formula C29H44N2O6 and a molecular weight of 516.68 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (2S)-2-[[(3R)-1-(4-ethylhexanoyl)piperidine-3-carbonyl]amino]butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl (2S)-2-[[(3R)-1-(4-ethylhexanoyl)piperidine-3-carbonyl]amino]butanedioate
PubChem CID89154134
Molecular FormulaC29H44N2O6
Molecular Weight516.68 g/mol
Exact Mass516.32
IUPAC Name4-O-benzyl 1-O-tert-butyl (2S)-2-[[(3R)-1-(4-ethylhexanoyl)piperidine-3-carbonyl]amino]butanedioate
SMILESCCC(CC)CCC(=O)N1CCC[C@@H](C(=O)N[C@@H](CC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H44N2O6/c1-6-21(7-2)15-16-25(32)31-17-11-14-23(19-31)27(34)30-24(28(35)37-29(3,4)5)18-26(33)36-20-22-12-9-8-10-13-22/h8-10,12-13,21,23-24H,6-7,11,14-20H2,1-5H3,(H,30,34)/t23-,24+/m1/s1
InChIKeyGTDYTZOELQACNO-RPWUZVMVSA-N
XLogP4.40
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-O-benzyl 1-O-tert-butyl (2S)-2-[[(3R)-1-(4-ethylhexanoyl)piperidine-3-carbonyl]amino]butanedioate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate
CID 86717224
tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-1-oxo-5-phenylpentan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70112503
tert-butyl 4-[3-[(3R)-3-[(1-ethoxy-1-oxo-5-phenylpentan-3-yl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70112500
2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165985
benzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate
CID 10882117
benzyl 3-[[1-[(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoate
CID 10482933
dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 67580591
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
benzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate
CID 19926176
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate
CID 169158850
(3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide
CID 135300976
tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 174987965

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl (2S)-2-[[(3R)-1-(4-ethylhexanoyl)piperidine-3-carbonyl]amino]butanedioate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl (2S)-2-[[(3R)-1-(4-ethylhexanoyl)piperidine-3-carbonyl]amino]butanedioate (CID 89154134) is 4-O-benzyl 1-O-tert-butyl (2S)-2-[[(3R)-1-(4-ethylhexanoyl)piperidine-3-carbonyl]amino]butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (2S)-2-[[(3R)-1-(4-ethylhexanoyl)piperidine-3-carbonyl]amino]butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (2S)-2-[[(3R)-1-(4-ethylhexanoyl)piperidine-3-carbonyl]amino]butanedioate is CCC(CC)CCC(=O)N1CCC[C@@H](C(=O)N[C@@H](CC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)C1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl (2S)-2-[[(3R)-1-(4-ethylhexanoyl)piperidine-3-carbonyl]amino]butanedioate?
The InChIKey is GTDYTZOELQACNO-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H44N2O6/c1-6-21(7-2)15-16-25(32)31-17-11-14-23(19-31)27(34)30-24(28(35)37-29(3,4)5)18-26(33)36-20-22-12-9-8-10-13-22/h8-10,12-13,21,23-24H,6-7,11,14-20H2,1-5H3,(H,30,34)/t23-,24+/m1/s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl (2S)-2-[[(3R)-1-(4-ethylhexanoyl)piperidine-3-carbonyl]amino]butanedioate?
4-O-benzyl 1-O-tert-butyl (2S)-2-[[(3R)-1-(4-ethylhexanoyl)piperidine-3-carbonyl]amino]butanedioate has a molecular weight of 516.68 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl (2S)-2-[[(3R)-1-(4-ethylhexanoyl)piperidine-3-carbonyl]amino]butanedioate is sourced from PubChem (CID 89154134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).