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

C22H33N3O6 — CID 18015381

IUPACethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccccc1)N(CC)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O6/c1-6-25(17(26)15-24-21(29)31-22(3,4)5)19(16-11-9-8-10-12-16)20(28)23-14-13-18(27)30-7-2/h8-12,19H,6-7,13-15H2,1-5H3,(H,23,28)(H,24,29)
InChIKeyXBNUTQSHDRACGV-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.17
Rot. Bonds10

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

ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate (PubChem CID 18015381) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate
PubChem CID18015381
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Nameethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccccc1)N(CC)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O6/c1-6-25(17(26)15-24-21(29)31-22(3,4)5)19(16-11-9-8-10-12-16)20(28)23-14-13-18(27)30-7-2/h8-12,19H,6-7,13-15H2,1-5H3,(H,23,28)(H,24,29)
InChIKeyXBNUTQSHDRACGV-UHFFFAOYSA-N
XLogP2.17
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18015456
ethyl 3-[[2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate
CID 18019371
ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate
CID 18032481
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate
CID 18015591
tert-butyl N-[2-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18015375
ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate
CID 18012531
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18015442
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18009741
ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
CID 18018741
tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015415
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
CID 18015457
ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18018381

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate (CID 18015381) is ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccccc1)N(CC)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate?
The InChIKey is XBNUTQSHDRACGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-6-25(17(26)15-24-21(29)31-22(3,4)5)19(16-11-9-8-10-12-16)20(28)23-14-13-18(27)30-7-2/h8-12,19H,6-7,13-15H2,1-5H3,(H,23,28)(H,24,29).
What are the key properties of ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate?
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate has a molecular weight of 435.52 g/mol, XLogP of 2.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate is sourced from PubChem (CID 18015381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).