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

C18H29N3O4 — CID 130376705

IUPACbenzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@@H](CN)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H29N3O4/c1-18(2,3)25-16(22)20-11-7-10-15(12-19)21-17(23)24-13-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13,19H2,1-3H3,(H,20,22)(H,21,23)/t15-/m0/s1
InChIKeyKRSHOSGFYCGBQP-HNNXBMFYSA-N
MW351.45 g/mol
LogP2.55
Rot. Bonds8

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

benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate (PubChem CID 130376705) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
PubChem CID130376705
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Namebenzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@@H](CN)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H29N3O4/c1-18(2,3)25-16(22)20-11-7-10-15(12-19)21-17(23)24-13-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13,19H2,1-3H3,(H,20,22)(H,21,23)/t15-/m0/s1
InChIKeyKRSHOSGFYCGBQP-HNNXBMFYSA-N
XLogP2.55
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
benzyl N-[(2S)-1-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 135063763
benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane
CID 144943449
benzyl N-[(3S)-1-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate
CID 86625285
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 165473241
benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 87844984
benzyl N-[(4S)-6-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 86624517
benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate
CID 86624495
benzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 59008227
tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 57440197
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate
CID 135204248

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate (CID 130376705) is benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate is CC(C)(C)OC(=O)NCCC[C@@H](CN)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
The InChIKey is KRSHOSGFYCGBQP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-18(2,3)25-16(22)20-11-7-10-15(12-19)21-17(23)24-13-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13,19H2,1-3H3,(H,20,22)(H,21,23)/t15-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate has a molecular weight of 351.45 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate is sourced from PubChem (CID 130376705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).