methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoate

C15H22N2O4S — CID 66972562

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSCc1ccccn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-14(19)17-12(13(18)20-4)10-22-9-11-7-5-6-8-16-11/h5-8,12H,9-10H2,1-4H3,(H,17,19)/t12-/m0/s1
InChIKeyDKHNAHYKMMRJSV-LBPRGKRZSA-N
MW326.42 g/mol
LogP2.38
Rot. Bonds6

About methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoate

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoate (PubChem CID 66972562) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoate
PubChem CID66972562
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSCc1ccccn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-14(19)17-12(13(18)20-4)10-22-9-11-7-5-6-8-16-11/h5-8,12H,9-10H2,1-4H3,(H,17,19)/t12-/m0/s1
InChIKeyDKHNAHYKMMRJSV-LBPRGKRZSA-N
XLogP2.38
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoate (CID 66972562) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoate?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoate is COC(=O)[C@H](CSCc1ccccn1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoate?
The InChIKey is DKHNAHYKMMRJSV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-15(2,3)21-14(19)17-12(13(18)20-4)10-22-9-11-7-5-6-8-16-11/h5-8,12H,9-10H2,1-4H3,(H,17,19)/t12-/m0/s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoate?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoate has a molecular weight of 326.42 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoate is sourced from PubChem (CID 66972562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).