methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate

C25H31NO4 — CID 134130445

IUPACmethyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)C2(c3ccccc3)CC2)C(=O)OC)cc1
InChIInChI=1S/C25H31NO4/c1-4-8-18(2)17-30-21-13-11-19(12-14-21)22(23(27)29-3)26-24(28)25(15-16-25)20-9-6-5-7-10-20/h5-7,9-14,18,22H,4,8,15-17H2,1-3H3,(H,26,28)/t18?,22-/m1/s1
InChIKeyLTFHSXYMAVSFDT-LMNIDFBRSA-N
MW409.53 g/mol
LogP4.56
Rot. Bonds10

About methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate

methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate (PubChem CID 134130445) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate
PubChem CID134130445
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namemethyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)C2(c3ccccc3)CC2)C(=O)OC)cc1
InChIInChI=1S/C25H31NO4/c1-4-8-18(2)17-30-21-13-11-19(12-14-21)22(23(27)29-3)26-24(28)25(15-16-25)20-9-6-5-7-10-20/h5-7,9-14,18,22H,4,8,15-17H2,1-3H3,(H,26,28)/t18?,22-/m1/s1
InChIKeyLTFHSXYMAVSFDT-LMNIDFBRSA-N
XLogP4.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate?
The IUPAC name of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate (CID 134130445) is methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate.
What is the SMILES notation for methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate?
The canonical SMILES for methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate is CCCC(C)COc1ccc([C@@H](NC(=O)C2(c3ccccc3)CC2)C(=O)OC)cc1.
What is the InChIKey of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate?
The InChIKey is LTFHSXYMAVSFDT-LMNIDFBRSA-N. The full InChI is InChI=1S/C25H31NO4/c1-4-8-18(2)17-30-21-13-11-19(12-14-21)22(23(27)29-3)26-24(28)25(15-16-25)20-9-6-5-7-10-20/h5-7,9-14,18,22H,4,8,15-17H2,1-3H3,(H,26,28)/t18?,22-/m1/s1.
What are the key properties of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate?
methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate has a molecular weight of 409.53 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate is sourced from PubChem (CID 134130445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).