ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate

C23H31N3O6 — CID 18015696

IUPACethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate
SMILESC#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccccc1C
InChIInChI=1S/C23H31N3O6/c1-7-26(18(27)15-25-22(30)32-23(4,5)6)20(17-12-10-9-11-16(17)3)21(29)24-14-13-19(28)31-8-2/h1,9-12,20H,8,13-15H2,2-6H3,(H,24,29)(H,25,30)
InChIKeyMMJOLNUOBJZCCC-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.05
Rot. Bonds9

About ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate (PubChem CID 18015696) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate
PubChem CID18015696
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Nameethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate
SMILESC#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccccc1C
InChIInChI=1S/C23H31N3O6/c1-7-26(18(27)15-25-22(30)32-23(4,5)6)20(17-12-10-9-11-16(17)3)21(29)24-14-13-19(28)31-8-2/h1,9-12,20H,8,13-15H2,2-6H3,(H,24,29)(H,25,30)
InChIKeyMMJOLNUOBJZCCC-UHFFFAOYSA-N
XLogP2.05
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18015846
tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18015695
ethyl 3-[[2-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate
CID 18019491
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015783
ethyl 3-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate
CID 18021486
ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate
CID 18055686
tert-butyl N-[2-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015895
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate
CID 18015591
ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate
CID 18213073
tert-butyl N-[2-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015899
tert-butyl N-[2-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015836
ethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate
CID 18011421

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate (CID 18015696) is ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate is C#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccccc1C.
What is the InChIKey of ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate?
The InChIKey is MMJOLNUOBJZCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-7-26(18(27)15-25-22(30)32-23(4,5)6)20(17-12-10-9-11-16(17)3)21(29)24-14-13-19(28)31-8-2/h1,9-12,20H,8,13-15H2,2-6H3,(H,24,29)(H,25,30).
What are the key properties of ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate has a molecular weight of 445.52 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18015696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).