[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate

C20H32N2O7S — CID 135204248

IUPAC[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NCCCCC(COS(C)(=O)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H32N2O7S/c1-20(2,3)29-18(23)21-13-9-8-12-17(15-28-30(4,25)26)22-19(24)27-14-16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-15H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyGZUCDHMCVDUNDF-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.95
Rot. Bonds11

About [6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate

[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate (PubChem CID 135204248) has the molecular formula C20H32N2O7S and a molecular weight of 444.55 g/mol. Its IUPAC name is [6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate.

Molecular Properties

Compound Name[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate
PubChem CID135204248
Molecular FormulaC20H32N2O7S
Molecular Weight444.55 g/mol
Exact Mass444.19
IUPAC Name[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NCCCCC(COS(C)(=O)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H32N2O7S/c1-20(2,3)29-18(23)21-13-9-8-12-17(15-28-30(4,25)26)22-19(24)27-14-16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-15H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyGZUCDHMCVDUNDF-UHFFFAOYSA-N
XLogP2.95
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl] methanesulfonate
CID 89037696
benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
CID 175404112
benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 165473241
[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 129302825
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658
[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 10664127
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 59013213
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid
CID 11329087

Frequently Asked Questions

What is the IUPAC name of [6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate?
The IUPAC name of [6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate (CID 135204248) is [6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate.
What is the SMILES notation for [6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate?
The canonical SMILES for [6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate is CC(C)(C)OC(=O)NCCCCC(COS(C)(=O)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of [6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate?
The InChIKey is GZUCDHMCVDUNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O7S/c1-20(2,3)29-18(23)21-13-9-8-12-17(15-28-30(4,25)26)22-19(24)27-14-16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-15H2,1-4H3,(H,21,23)(H,22,24).
What are the key properties of [6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate?
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate has a molecular weight of 444.55 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate is sourced from PubChem (CID 135204248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).