benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate

C22H32N2O5 — CID 86717224

IUPACbenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H32N2O5/c1-22(2,3)29-21(27)23-18(12-13-19(25)24-14-8-5-9-15-24)20(26)28-16-17-10-6-4-7-11-17/h4,6-7,10-11,18H,5,8-9,12-16H2,1-3H3,(H,23,27)/t18-/m0/s1
InChIKeyYMDKZVASSNHRHI-SFHVURJKSA-N
MW404.51 g/mol
LogP3.42
Rot. Bonds7

About benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate (PubChem CID 86717224) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate
PubChem CID86717224
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H32N2O5/c1-22(2,3)29-21(27)23-18(12-13-19(25)24-14-8-5-9-15-24)20(26)28-16-17-10-6-4-7-11-17/h4,6-7,10-11,18H,5,8-9,12-16H2,1-3H3,(H,23,27)/t18-/m0/s1
InChIKeyYMDKZVASSNHRHI-SFHVURJKSA-N
XLogP3.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 59367082
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10250236
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
tert-butyl N-[5-oxo-1-(4-phenylphenyl)-5-pyrrolidin-1-ylpentan-2-yl]carbamate
CID 126641830
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-ylbutanoate
CID 59414273
benzyl (2S)-5-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23258206
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate?
The IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate (CID 86717224) is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate?
The canonical SMILES for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate is CC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate?
The InChIKey is YMDKZVASSNHRHI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-22(2,3)29-21(27)23-18(12-13-19(25)24-14-8-5-9-15-24)20(26)28-16-17-10-6-4-7-11-17/h4,6-7,10-11,18H,5,8-9,12-16H2,1-3H3,(H,23,27)/t18-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate?
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate has a molecular weight of 404.51 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate is sourced from PubChem (CID 86717224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).