benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate

C19H29BrN2O4 — CID 165473241

IUPACbenzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CBr)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H29BrN2O4/c1-19(2,3)26-18(24)22-16(13-20)11-7-8-12-21-17(23)25-14-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeyVBSWGMCTUPYPOV-INIZCTEOSA-N
MW429.36 g/mol
LogP4.37
Rot. Bonds9

About benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate

benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate (PubChem CID 165473241) has the molecular formula C19H29BrN2O4 and a molecular weight of 429.36 g/mol. Its IUPAC name is benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
PubChem CID165473241
Molecular FormulaC19H29BrN2O4
Molecular Weight429.36 g/mol
Exact Mass428.13
IUPAC Namebenzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CBr)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H29BrN2O4/c1-19(2,3)26-18(24)22-16(13-20)11-7-8-12-21-17(23)25-14-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeyVBSWGMCTUPYPOV-INIZCTEOSA-N
XLogP4.37
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 158091966
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate
CID 122450517
benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate
CID 86624495
benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane
CID 144943449
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-[(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 54311915
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate
CID 135204248

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate (CID 165473241) is benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate is CC(C)(C)OC(=O)N[C@H](CBr)CCCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
The InChIKey is VBSWGMCTUPYPOV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29BrN2O4/c1-19(2,3)26-18(24)22-16(13-20)11-7-8-12-21-17(23)25-14-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,21,23)(H,22,24)/t16-/m0/s1.
What are the key properties of benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate has a molecular weight of 429.36 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate is sourced from PubChem (CID 165473241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).