methyl (2S)-2-[3,5-bis[(2S)-1-methoxy-1-oxopropan-2-yl]-1,3,5-triazinan-1-yl]propanoate

C15H27N3O6 — CID 155288931

IUPACmethyl (2S)-2-[3,5-bis[(2S)-1-methoxy-1-oxopropan-2-yl]-1,3,5-triazinan-1-yl]propanoate
SMILESCOC(=O)[C@H](C)N1CN([C@@H](C)C(=O)OC)CN([C@@H](C)C(=O)OC)C1
InChIInChI=1S/C15H27N3O6/c1-10(13(19)22-4)16-7-17(11(2)14(20)23-5)9-18(8-16)12(3)15(21)24-6/h10-12H,7-9H2,1-6H3/t10-,11-,12-/m0/s1
InChIKeyMXXZLQUCPDIKCC-SRVKXCTJSA-N
MW345.40 g/mol
LogP-0.54
Rot. Bonds6

About methyl (2S)-2-[3,5-bis[(2S)-1-methoxy-1-oxopropan-2-yl]-1,3,5-triazinan-1-yl]propanoate

methyl (2S)-2-[3,5-bis[(2S)-1-methoxy-1-oxopropan-2-yl]-1,3,5-triazinan-1-yl]propanoate (PubChem CID 155288931) has the molecular formula C15H27N3O6 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl (2S)-2-[3,5-bis[(2S)-1-methoxy-1-oxopropan-2-yl]-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3,5-bis[(2S)-1-methoxy-1-oxopropan-2-yl]-1,3,5-triazinan-1-yl]propanoate
PubChem CID155288931
Molecular FormulaC15H27N3O6
Molecular Weight345.40 g/mol
Exact Mass345.19
IUPAC Namemethyl (2S)-2-[3,5-bis[(2S)-1-methoxy-1-oxopropan-2-yl]-1,3,5-triazinan-1-yl]propanoate
SMILESCOC(=O)[C@H](C)N1CN([C@@H](C)C(=O)OC)CN([C@@H](C)C(=O)OC)C1
InChIInChI=1S/C15H27N3O6/c1-10(13(19)22-4)16-7-17(11(2)14(20)23-5)9-18(8-16)12(3)15(21)24-6/h10-12H,7-9H2,1-6H3/t10-,11-,12-/m0/s1
InChIKeyMXXZLQUCPDIKCC-SRVKXCTJSA-N
XLogP-0.54
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3,5-bis[(2S)-1-methoxy-1-oxopropan-2-yl]-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of methyl (2S)-2-[3,5-bis[(2S)-1-methoxy-1-oxopropan-2-yl]-1,3,5-triazinan-1-yl]propanoate (CID 155288931) is methyl (2S)-2-[3,5-bis[(2S)-1-methoxy-1-oxopropan-2-yl]-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[3,5-bis[(2S)-1-methoxy-1-oxopropan-2-yl]-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[3,5-bis[(2S)-1-methoxy-1-oxopropan-2-yl]-1,3,5-triazinan-1-yl]propanoate is COC(=O)[C@H](C)N1CN([C@@H](C)C(=O)OC)CN([C@@H](C)C(=O)OC)C1.
What is the InChIKey of methyl (2S)-2-[3,5-bis[(2S)-1-methoxy-1-oxopropan-2-yl]-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is MXXZLQUCPDIKCC-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H27N3O6/c1-10(13(19)22-4)16-7-17(11(2)14(20)23-5)9-18(8-16)12(3)15(21)24-6/h10-12H,7-9H2,1-6H3/t10-,11-,12-/m0/s1.
What are the key properties of methyl (2S)-2-[3,5-bis[(2S)-1-methoxy-1-oxopropan-2-yl]-1,3,5-triazinan-1-yl]propanoate?
methyl (2S)-2-[3,5-bis[(2S)-1-methoxy-1-oxopropan-2-yl]-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 345.40 g/mol, XLogP of -0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3,5-bis[(2S)-1-methoxy-1-oxopropan-2-yl]-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 155288931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).