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

C22H33N3O7 — CID 18015456

IUPACethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cccc(O)c1)N(CC)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O7/c1-6-25(17(27)14-24-21(30)32-22(3,4)5)19(15-9-8-10-16(26)13-15)20(29)23-12-11-18(28)31-7-2/h8-10,13,19,26H,6-7,11-12,14H2,1-5H3,(H,23,29)(H,24,30)
InChIKeyNQGVBUUCYWZNIO-UHFFFAOYSA-N
MW451.52 g/mol
LogP1.88
Rot. Bonds10

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

ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate (PubChem CID 18015456) has the molecular formula C22H33N3O7 and a molecular weight of 451.52 g/mol. Its IUPAC name is ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
PubChem CID18015456
Molecular FormulaC22H33N3O7
Molecular Weight451.52 g/mol
Exact Mass451.23
IUPAC Nameethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cccc(O)c1)N(CC)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O7/c1-6-25(17(27)14-24-21(30)32-22(3,4)5)19(15-9-8-10-16(26)13-15)20(29)23-12-11-18(28)31-7-2/h8-10,13,19,26H,6-7,11-12,14H2,1-5H3,(H,23,29)(H,24,30)
InChIKeyNQGVBUUCYWZNIO-UHFFFAOYSA-N
XLogP1.88
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate
CID 18015381
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
CID 18015457
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18055356
ethyl 3-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]propanoate
CID 18013461
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-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015415
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18062766
ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18010896
ethyl 3-[[2-(3-hydroxyphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate
CID 18024861
ethyl 3-[[2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18036831
ethyl 3-[[2-(3-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate
CID 18047661
ethyl 3-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18025431

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate (CID 18015456) is ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cccc(O)c1)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-(3-hydroxyphenyl)acetyl]amino]propanoate?
The InChIKey is NQGVBUUCYWZNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O7/c1-6-25(17(27)14-24-21(30)32-22(3,4)5)19(15-9-8-10-16(26)13-15)20(29)23-12-11-18(28)31-7-2/h8-10,13,19,26H,6-7,11-12,14H2,1-5H3,(H,23,29)(H,24,30).
What are the key properties of ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate has a molecular weight of 451.52 g/mol, XLogP of 1.88, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-(3-hydroxyphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18015456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).