ethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate

C25H39N3O7 — CID 18011271

IUPACethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cc(C)cc(C)c1)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H39N3O7/c1-8-34-20(30)9-10-26-22(31)21(19-14-16(2)13-17(3)15-19)28(11-12-29)23(32)18(4)27-24(33)35-25(5,6)7/h13-15,18,21,29H,8-12H2,1-7H3,(H,26,31)(H,27,33)
InChIKeyDXPBNHYXRRKPIZ-UHFFFAOYSA-N
MW493.60 g/mol
LogP2.15
Rot. Bonds11

About ethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate (PubChem CID 18011271) has the molecular formula C25H39N3O7 and a molecular weight of 493.60 g/mol. Its IUPAC name is ethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
PubChem CID18011271
Molecular FormulaC25H39N3O7
Molecular Weight493.60 g/mol
Exact Mass493.28
IUPAC Nameethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cc(C)cc(C)c1)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H39N3O7/c1-8-34-20(30)9-10-26-22(31)21(19-14-16(2)13-17(3)15-19)28(11-12-29)23(32)18(4)27-24(33)35-25(5,6)7/h13-15,18,21,29H,8-12H2,1-7H3,(H,26,31)(H,27,33)
InChIKeyDXPBNHYXRRKPIZ-UHFFFAOYSA-N
XLogP2.15
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate
CID 18022956
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18009741
ethyl 3-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18014586
ethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
CID 18009906
ethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
CID 18022641
ethyl 3-[[2-(2,5-dimethylphenyl)-2-[2-hydroxyethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
CID 18045561
tert-butyl N-[1-[2-hydroxyethyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18011142
ethyl 3-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
CID 18021816
ethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate
CID 18214198
ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]propanoate
CID 18039201
ethyl 3-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]propanoate
CID 18013461
ethyl 3-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18022836

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate (CID 18011271) is ethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cc(C)cc(C)c1)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?
The InChIKey is DXPBNHYXRRKPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O7/c1-8-34-20(30)9-10-26-22(31)21(19-14-16(2)13-17(3)15-19)28(11-12-29)23(32)18(4)27-24(33)35-25(5,6)7/h13-15,18,21,29H,8-12H2,1-7H3,(H,26,31)(H,27,33).
What are the key properties of ethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?
ethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate has a molecular weight of 493.60 g/mol, XLogP of 2.15, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18011271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).