methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate

C23H31N3O6 — CID 18009787

IUPACmethyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
SMILESC#Cc1ccc(C(C(=O)NCC(=O)OC)N(CC)C(=O)C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H31N3O6/c1-8-16-10-12-17(13-11-16)19(20(28)24-14-18(27)31-7)26(9-2)21(29)15(3)25-22(30)32-23(4,5)6/h1,10-13,15,19H,9,14H2,2-7H3,(H,24,28)(H,25,30)
InChIKeyVWPADUBHFIMKAD-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.76
Rot. Bonds8

About methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate

methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate (PubChem CID 18009787) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
PubChem CID18009787
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Namemethyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
SMILESC#Cc1ccc(C(C(=O)NCC(=O)OC)N(CC)C(=O)C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H31N3O6/c1-8-16-10-12-17(13-11-16)19(20(28)24-14-18(27)31-7)26(9-2)21(29)15(3)25-22(30)32-23(4,5)6/h1,10-13,15,19H,9,14H2,2-7H3,(H,24,28)(H,25,30)
InChIKeyVWPADUBHFIMKAD-UHFFFAOYSA-N
XLogP1.76
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18012922
methyl 2-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18032587
methyl 2-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 18014347
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18212879
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011487
methyl 2-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18021472
methyl 2-[[2-(4-ethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 18010117
methyl 2-[[2-(4-ethynylphenyl)-2-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
CID 18047977
methyl 2-[[2-(4-ethynylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 18036862
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011201
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18053392
methyl 2-[[2-(4-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
CID 18060232

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate (CID 18009787) is methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate is C#Cc1ccc(C(C(=O)NCC(=O)OC)N(CC)C(=O)C(C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?
The InChIKey is VWPADUBHFIMKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-8-16-10-12-17(13-11-16)19(20(28)24-14-18(27)31-7)26(9-2)21(29)15(3)25-22(30)32-23(4,5)6/h1,10-13,15,19H,9,14H2,2-7H3,(H,24,28)(H,25,30).
What are the key properties of methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate has a molecular weight of 445.52 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18009787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).