methyl (2R)-2-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate

C25H34N2O4 — CID 134130926

IUPACmethyl (2R)-2-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccc(N(C)C)cc2)C(=O)OC)cc1
InChIInChI=1S/C25H34N2O4/c1-6-7-18(2)17-31-22-14-10-20(11-15-22)24(25(29)30-5)26-23(28)16-19-8-12-21(13-9-19)27(3)4/h8-15,18,24H,6-7,16-17H2,1-5H3,(H,26,28)/t18?,24-/m1/s1
InChIKeyWOVIZSZMEWKAMG-VCUSLETLSA-N
MW426.56 g/mol
LogP4.14
Rot. Bonds11

About methyl (2R)-2-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate

methyl (2R)-2-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate (PubChem CID 134130926) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
PubChem CID134130926
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Namemethyl (2R)-2-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccc(N(C)C)cc2)C(=O)OC)cc1
InChIInChI=1S/C25H34N2O4/c1-6-7-18(2)17-31-22-14-10-20(11-15-22)24(25(29)30-5)26-23(28)16-19-8-12-21(13-9-19)27(3)4/h8-15,18,24H,6-7,16-17H2,1-5H3,(H,26,28)/t18?,24-/m1/s1
InChIKeyWOVIZSZMEWKAMG-VCUSLETLSA-N
XLogP4.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
The IUPAC name of methyl (2R)-2-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate (CID 134130926) is methyl (2R)-2-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate.
What is the SMILES notation for methyl (2R)-2-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
The canonical SMILES for methyl (2R)-2-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate is CCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccc(N(C)C)cc2)C(=O)OC)cc1.
What is the InChIKey of methyl (2R)-2-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
The InChIKey is WOVIZSZMEWKAMG-VCUSLETLSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-6-7-18(2)17-31-22-14-10-20(11-15-22)24(25(29)30-5)26-23(28)16-19-8-12-21(13-9-19)27(3)4/h8-15,18,24H,6-7,16-17H2,1-5H3,(H,26,28)/t18?,24-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
methyl (2R)-2-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate has a molecular weight of 426.56 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate is sourced from PubChem (CID 134130926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).