[3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate

C17H27NO6S — CID 18316337

IUPAC[3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate
SMILESCC(OC(C)(C)C)C(COS(C)(=O)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H27NO6S/c1-13(24-17(2,3)4)15(12-23-25(5,20)21)18-16(19)22-11-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3,(H,18,19)
InChIKeySIFXDJREHZCCAV-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.46
Rot. Bonds8

About [3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate

[3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate (PubChem CID 18316337) has the molecular formula C17H27NO6S and a molecular weight of 373.47 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate
PubChem CID18316337
Molecular FormulaC17H27NO6S
Molecular Weight373.47 g/mol
Exact Mass373.16
IUPAC Name[3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate
SMILESCC(OC(C)(C)C)C(COS(C)(=O)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H27NO6S/c1-13(24-17(2,3)4)15(12-23-25(5,20)21)18-16(19)22-11-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3,(H,18,19)
InChIKeySIFXDJREHZCCAV-UHFFFAOYSA-N
XLogP2.46
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-[(2-methylpropan-2-yl)oxy]pentan-3-yl]carbamate
CID 22951368
[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 11825041
[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 10664127
[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
CID 142462159
(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane
CID 160908692
[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 129302825
benzyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]carbamate
CID 162467549
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate
CID 135204248
tert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate
CID 155589062
(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70496555
tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 98008795
benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
CID 175404112

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate (CID 18316337) is [3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate is CC(OC(C)(C)C)C(COS(C)(=O)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate?
The InChIKey is SIFXDJREHZCCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO6S/c1-13(24-17(2,3)4)15(12-23-25(5,20)21)18-16(19)22-11-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3,(H,18,19).
What are the key properties of [3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate?
[3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate has a molecular weight of 373.47 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate is sourced from PubChem (CID 18316337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).