[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate

C17H27NO5S — CID 14476731

IUPAC[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C17H27NO5S/c1-12(2)15(18-16(19)23-17(4,5)6)11-22-24(20,21)14-9-7-13(3)8-10-14/h7-10,12,15H,11H2,1-6H3,(H,18,19)/t15-/m1/s1
InChIKeyHIHCSJSMQZGBDI-OAHLLOKOSA-N
MW357.47 g/mol
LogP3.25
Rot. Bonds6

About [(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate

[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate (PubChem CID 14476731) has the molecular formula C17H27NO5S and a molecular weight of 357.47 g/mol. Its IUPAC name is [(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
PubChem CID14476731
Molecular FormulaC17H27NO5S
Molecular Weight357.47 g/mol
Exact Mass357.16
IUPAC Name[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C17H27NO5S/c1-12(2)15(18-16(19)23-17(4,5)6)11-22-24(20,21)14-9-7-13(3)8-10-14/h7-10,12,15H,11H2,1-6H3,(H,18,19)/t15-/m1/s1
InChIKeyHIHCSJSMQZGBDI-OAHLLOKOSA-N
XLogP3.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate
CID 42631465
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
[(2R)-2-hydroxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl] 4-methylbenzenesulfonate
CID 87352475
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate
CID 23388509
tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10718113
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 15933197
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
1-[4-cyclopropyl-5-(diazonioamino)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]sulfonyl-4-methylbenzene
CID 123322137
[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] benzoate
CID 102378053
4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
CID 151749060
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate (CID 14476731) is [(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of [(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate?
The InChIKey is HIHCSJSMQZGBDI-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27NO5S/c1-12(2)15(18-16(19)23-17(4,5)6)11-22-24(20,21)14-9-7-13(3)8-10-14/h7-10,12,15H,11H2,1-6H3,(H,18,19)/t15-/m1/s1.
What are the key properties of [(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate?
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate has a molecular weight of 357.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 14476731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).