methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoate

C14H21N3O6S — CID 68863164

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoate
SMILESCOC(=O)C(CS(=O)(=O)Cc1cnccn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O6S/c1-14(2,3)23-13(19)17-11(12(18)22-4)9-24(20,21)8-10-7-15-5-6-16-10/h5-7,11H,8-9H2,1-4H3,(H,17,19)
InChIKeyMDWRLRCFYRHCKR-UHFFFAOYSA-N
MW359.40 g/mol
LogP0.46
Rot. Bonds6

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoate (PubChem CID 68863164) has the molecular formula C14H21N3O6S and a molecular weight of 359.40 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoate
PubChem CID68863164
Molecular FormulaC14H21N3O6S
Molecular Weight359.40 g/mol
Exact Mass359.12
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoate
SMILESCOC(=O)C(CS(=O)(=O)Cc1cnccn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O6S/c1-14(2,3)23-13(19)17-11(12(18)22-4)9-24(20,21)8-10-7-15-5-6-16-10/h5-7,11H,8-9H2,1-4H3,(H,17,19)
InChIKeyMDWRLRCFYRHCKR-UHFFFAOYSA-N
XLogP0.46
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoate (CID 68863164) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoate is COC(=O)C(CS(=O)(=O)Cc1cnccn1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoate?
The InChIKey is MDWRLRCFYRHCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6S/c1-14(2,3)23-13(19)17-11(12(18)22-4)9-24(20,21)8-10-7-15-5-6-16-10/h5-7,11H,8-9H2,1-4H3,(H,17,19).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoate has a molecular weight of 359.40 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyrazin-2-ylmethylsulfonyl)propanoate is sourced from PubChem (CID 68863164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).