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

C23H31N3O7 — CID 18015846

IUPACethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
SMILESC#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1O
InChIInChI=1S/C23H31N3O7/c1-7-26(17(27)14-25-22(31)33-23(4,5)6)19(16-11-9-10-15(3)20(16)29)21(30)24-13-12-18(28)32-8-2/h1,9-11,19,29H,8,12-14H2,2-6H3,(H,24,30)(H,25,31)
InChIKeyWUXNGRROZQXBLY-UHFFFAOYSA-N
MW461.52 g/mol
LogP1.76
Rot. Bonds9

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

ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate (PubChem CID 18015846) has the molecular formula C23H31N3O7 and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
PubChem CID18015846
Molecular FormulaC23H31N3O7
Molecular Weight461.52 g/mol
Exact Mass461.22
IUPAC Nameethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
SMILESC#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1O
InChIInChI=1S/C23H31N3O7/c1-7-26(17(27)14-25-22(31)33-23(4,5)6)19(16-11-9-10-15(3)20(16)29)21(30)24-13-12-18(28)32-8-2/h1,9-11,19,29H,8,12-14H2,2-6H3,(H,24,30)(H,25,31)
InChIKeyWUXNGRROZQXBLY-UHFFFAOYSA-N
XLogP1.76
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate
CID 18015696
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-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18067146
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015842
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015838
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-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18038361
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015783
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
CID 18050106
ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]propanoate
CID 18010716
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032935

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate (CID 18015846) is ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate is C#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1O.
What is the InChIKey of ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate?
The InChIKey is WUXNGRROZQXBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O7/c1-7-26(17(27)14-25-22(31)33-23(4,5)6)19(16-11-9-10-15(3)20(16)29)21(30)24-13-12-18(28)32-8-2/h1,9-11,19,29H,8,12-14H2,2-6H3,(H,24,30)(H,25,31).
What are the key properties of ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate has a molecular weight of 461.52 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-hydroxy-3-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18015846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).