(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H21NO6S — CID 138114183

IUPAC(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)OC(=O)C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H21NO6S/c1-10-6-8-12(9-7-10)23(19,20)22-13(17)11(2)16-14(18)21-15(3,4)5/h6-9,11H,1-5H3,(H,16,18)
InChIKeyQUSKPZSSZRGCGD-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.14
Rot. Bonds4

About (4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 138114183) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID138114183
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)OC(=O)C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H21NO6S/c1-10-6-8-12(9-7-10)23(19,20)22-13(17)11(2)16-14(18)21-15(3,4)5/h6-9,11H,1-5H3,(H,16,18)
InChIKeyQUSKPZSSZRGCGD-UHFFFAOYSA-N
XLogP2.14
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.14
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

[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
[(2R)-2-hydroxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl] 4-methylbenzenesulfonate
CID 87352475
[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate
CID 87618278
methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162046424
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23034145
methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101036897

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 138114183) is (4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1ccc(S(=O)(=O)OC(=O)C(C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QUSKPZSSZRGCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-10-6-8-12(9-7-10)23(19,20)22-13(17)11(2)16-14(18)21-15(3,4)5/h6-9,11H,1-5H3,(H,16,18).
What are the key properties of (4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 343.40 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 138114183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).