ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate

C23H31N3O4 — CID 54083939

IUPACethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate
SMILESCCOC(=O)CC(NCc1ccccc1)c1ccc(N(C)C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C23H31N3O4/c1-6-29-21(27)14-19(24-15-17-10-8-7-9-11-17)18-12-13-20(25-16-18)26(5)22(28)30-23(2,3)4/h7-13,16,19,24H,6,14-15H2,1-5H3
InChIKeyMPBOZEOYCCNMHS-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.24
Rot. Bonds8

About ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate

ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate (PubChem CID 54083939) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate
PubChem CID54083939
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nameethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate
SMILESCCOC(=O)CC(NCc1ccccc1)c1ccc(N(C)C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C23H31N3O4/c1-6-29-21(27)14-19(24-15-17-10-8-7-9-11-17)18-12-13-20(25-16-18)26(5)22(28)30-23(2,3)4/h7-13,16,19,24H,6,14-15H2,1-5H3
InChIKeyMPBOZEOYCCNMHS-UHFFFAOYSA-N
XLogP4.24
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate?
The IUPAC name of ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate (CID 54083939) is ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate is CCOC(=O)CC(NCc1ccccc1)c1ccc(N(C)C(=O)OC(C)(C)C)nc1.
What is the InChIKey of ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate?
The InChIKey is MPBOZEOYCCNMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-6-29-21(27)14-19(24-15-17-10-8-7-9-11-17)18-12-13-20(25-16-18)26(5)22(28)30-23(2,3)4/h7-13,16,19,24H,6,14-15H2,1-5H3.
What are the key properties of ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate?
ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate has a molecular weight of 413.52 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate is sourced from PubChem (CID 54083939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).