benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate

C18H26N2O5 — CID 87844984

IUPACbenzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@@H](C=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-16(22)19-11-7-10-15(12-21)20-17(23)24-13-14-8-5-4-6-9-14/h4-6,8-9,12,15H,7,10-11,13H2,1-3H3,(H,19,22)(H,20,23)/t15-/m0/s1
InChIKeyHKKIWXBIOUZJKU-HNNXBMFYSA-N
MW350.42 g/mol
LogP2.79
Rot. Bonds8

About benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate (PubChem CID 87844984) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
PubChem CID87844984
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namebenzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@@H](C=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-16(22)19-11-7-10-15(12-21)20-17(23)24-13-14-8-5-4-6-9-14/h4-6,8-9,12,15H,7,10-11,13H2,1-3H3,(H,19,22)(H,20,23)/t15-/m0/s1
InChIKeyHKKIWXBIOUZJKU-HNNXBMFYSA-N
XLogP2.79
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 59013213
benzyl N-[(3S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohex-1-en-3-yl]carbamate
CID 134874199
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 22961358
methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 164680842
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
benzyl N-[(2S)-1-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 135063763
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate
CID 91291621

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate (CID 87844984) is benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate is CC(C)(C)OC(=O)NCCC[C@@H](C=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate?
The InChIKey is HKKIWXBIOUZJKU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-18(2,3)25-16(22)19-11-7-10-15(12-21)20-17(23)24-13-14-8-5-4-6-9-14/h4-6,8-9,12,15H,7,10-11,13H2,1-3H3,(H,19,22)(H,20,23)/t15-/m0/s1.
What are the key properties of benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate has a molecular weight of 350.42 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 87844984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).