benzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate

C17H25IN2O4 — CID 59008227

IUPACbenzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@H](CI)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H25IN2O4/c1-17(2,3)24-15(21)19-10-9-14(11-18)20-16(22)23-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,21)(H,20,22)/t14-/m1/s1
InChIKeyJFEHSHOWKBORBX-CQSZACIVSA-N
MW448.30 g/mol
LogP3.63
Rot. Bonds7

About benzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate

benzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate (PubChem CID 59008227) has the molecular formula C17H25IN2O4 and a molecular weight of 448.30 g/mol. Its IUPAC name is benzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
PubChem CID59008227
Molecular FormulaC17H25IN2O4
Molecular Weight448.30 g/mol
Exact Mass448.09
IUPAC Namebenzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@H](CI)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H25IN2O4/c1-17(2,3)24-15(21)19-10-9-14(11-18)20-16(22)23-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,21)(H,20,22)/t14-/m1/s1
InChIKeyJFEHSHOWKBORBX-CQSZACIVSA-N
XLogP3.63
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 135063763
benzyl N-[(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 54311915
benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
benzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 71158518
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
benzyl N-[(2S)-1-[[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 131727168
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
tert-butyl-[(3R)-4-iodo-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
CID 69437729
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296
benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 165473241

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate (CID 59008227) is benzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate is CC(C)(C)OC(=O)NCC[C@H](CI)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate?
The InChIKey is JFEHSHOWKBORBX-CQSZACIVSA-N. The full InChI is InChI=1S/C17H25IN2O4/c1-17(2,3)24-15(21)19-10-9-14(11-18)20-16(22)23-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,21)(H,20,22)/t14-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate?
benzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate has a molecular weight of 448.30 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate is sourced from PubChem (CID 59008227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).