benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate

C18H27NO7S — CID 175404112

IUPACbenzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
SMILESCC(C)(C)OC(=O)NC(CCC(=O)OCc1ccccc1)COS(C)(=O)=O
InChIInChI=1S/C18H27NO7S/c1-18(2,3)26-17(21)19-15(13-25-27(4,22)23)10-11-16(20)24-12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,19,21)
InChIKeyPKTKVGHRYCTCQA-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.38
Rot. Bonds9

About benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate

benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate (PubChem CID 175404112) has the molecular formula C18H27NO7S and a molecular weight of 401.48 g/mol. Its IUPAC name is benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate.

Molecular Properties

Compound Namebenzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
PubChem CID175404112
Molecular FormulaC18H27NO7S
Molecular Weight401.48 g/mol
Exact Mass401.15
IUPAC Namebenzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
SMILESCC(C)(C)OC(=O)NC(CCC(=O)OCc1ccccc1)COS(C)(=O)=O
InChIInChI=1S/C18H27NO7S/c1-18(2,3)26-17(21)19-15(13-25-27(4,22)23)10-11-16(20)24-12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,19,21)
InChIKeyPKTKVGHRYCTCQA-UHFFFAOYSA-N
XLogP2.38
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate
CID 135204248
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl] methanesulfonate
CID 89037696
[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 129302825
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 25212959
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoate
CID 7010512
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058
methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium
CID 86641208
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 90242861
tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
The IUPAC name of benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate (CID 175404112) is benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate.
What is the SMILES notation for benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
The canonical SMILES for benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate is CC(C)(C)OC(=O)NC(CCC(=O)OCc1ccccc1)COS(C)(=O)=O.
What is the InChIKey of benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
The InChIKey is PKTKVGHRYCTCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO7S/c1-18(2,3)26-17(21)19-15(13-25-27(4,22)23)10-11-16(20)24-12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,19,21).
What are the key properties of benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate has a molecular weight of 401.48 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate is sourced from PubChem (CID 175404112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).