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

C24H35N3O7 — CID 18010896

IUPACethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cccc(O)c1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C24H35N3O7/c1-6-33-19(29)12-13-25-21(30)20(16-8-7-9-18(28)14-16)27(17-10-11-17)22(31)15(2)26-23(32)34-24(3,4)5/h7-9,14-15,17,20,28H,6,10-13H2,1-5H3,(H,25,30)(H,26,32)
InChIKeyMHLAXVCVLMGEKX-UHFFFAOYSA-N
MW477.56 g/mol
LogP2.41
Rot. Bonds10

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

ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate (PubChem CID 18010896) has the molecular formula C24H35N3O7 and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
PubChem CID18010896
Molecular FormulaC24H35N3O7
Molecular Weight477.56 g/mol
Exact Mass477.25
IUPAC Nameethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cccc(O)c1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C24H35N3O7/c1-6-33-19(29)12-13-25-21(30)20(16-8-7-9-18(28)14-16)27(17-10-11-17)22(31)15(2)26-23(32)34-24(3,4)5/h7-9,14-15,17,20,28H,6,10-13H2,1-5H3,(H,25,30)(H,26,32)
InChIKeyMHLAXVCVLMGEKX-UHFFFAOYSA-N
XLogP2.41
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
CID 18012186
ethyl 3-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18039591
ethyl 3-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]propanoate
CID 18013461
ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18069006
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18051906
ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18216268
ethyl 3-[[2-[cyclopropyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
CID 18045186
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18015456
methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18010957
tert-butyl N-[5-amino-1-[cyclopropyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062187
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18055356
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050783

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate (CID 18010896) is ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cccc(O)c1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate?
The InChIKey is MHLAXVCVLMGEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O7/c1-6-33-19(29)12-13-25-21(30)20(16-8-7-9-18(28)14-16)27(17-10-11-17)22(31)15(2)26-23(32)34-24(3,4)5/h7-9,14-15,17,20,28H,6,10-13H2,1-5H3,(H,25,30)(H,26,32).
What are the key properties of ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate has a molecular weight of 477.56 g/mol, XLogP of 2.41, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18010896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).