2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate

C22H34N2O6S — CID 87481298

IUPAC2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2CCCN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C22H34N2O6S/c1-16-8-10-19(11-9-16)31(27,28)29-14-12-18-7-6-13-24(15-18)20(25)17(2)23-21(26)30-22(3,4)5/h8-11,17-18H,6-7,12-15H2,1-5H3,(H,23,26)/t17-,18?/m0/s1
InChIKeyVXIZMCZSRLSFHK-ZENAZSQFSA-N
MW454.59 g/mol
LogP3.24
Rot. Bonds7

About 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate

2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 87481298) has the molecular formula C22H34N2O6S and a molecular weight of 454.59 g/mol. Its IUPAC name is 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate
PubChem CID87481298
Molecular FormulaC22H34N2O6S
Molecular Weight454.59 g/mol
Exact Mass454.21
IUPAC Name2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2CCCN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C22H34N2O6S/c1-16-8-10-19(11-9-16)31(27,28)29-14-12-18-7-6-13-24(15-18)20(25)17(2)23-21(26)30-22(3,4)5/h8-11,17-18H,6-7,12-15H2,1-5H3,(H,23,26)/t17-,18?/m0/s1
InChIKeyVXIZMCZSRLSFHK-ZENAZSQFSA-N
XLogP3.24
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate (CID 87481298) is 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC2CCCN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is VXIZMCZSRLSFHK-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H34N2O6S/c1-16-8-10-19(11-9-16)31(27,28)29-14-12-18-7-6-13-24(15-18)20(25)17(2)23-21(26)30-22(3,4)5/h8-11,17-18H,6-7,12-15H2,1-5H3,(H,23,26)/t17-,18?/m0/s1.
What are the key properties of 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate?
2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 454.59 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87481298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).