methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylbutanoyl]amino]acetate

C25H33NO4 — CID 134129964

IUPACmethyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylbutanoyl]amino]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](CC)c2ccccc2)C(=O)OC)cc1
InChIInChI=1S/C25H33NO4/c1-5-10-18(3)17-30-21-15-13-20(14-16-21)23(25(28)29-4)26-24(27)22(6-2)19-11-8-7-9-12-19/h7-9,11-16,18,22-23H,5-6,10,17H2,1-4H3,(H,26,27)/t18?,22-,23+/m0/s1
InChIKeyWYYVXRVPPPPZTI-AMHZRHSASA-N
MW411.54 g/mol
LogP5.03
Rot. Bonds11

About methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylbutanoyl]amino]acetate

methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylbutanoyl]amino]acetate (PubChem CID 134129964) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylbutanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylbutanoyl]amino]acetate
PubChem CID134129964
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Namemethyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylbutanoyl]amino]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](CC)c2ccccc2)C(=O)OC)cc1
InChIInChI=1S/C25H33NO4/c1-5-10-18(3)17-30-21-15-13-20(14-16-21)23(25(28)29-4)26-24(27)22(6-2)19-11-8-7-9-12-19/h7-9,11-16,18,22-23H,5-6,10,17H2,1-4H3,(H,26,27)/t18?,22-,23+/m0/s1
InChIKeyWYYVXRVPPPPZTI-AMHZRHSASA-N
XLogP5.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylbutanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylbutanoyl]amino]acetate?
The IUPAC name of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylbutanoyl]amino]acetate (CID 134129964) is methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylbutanoyl]amino]acetate.
What is the SMILES notation for methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylbutanoyl]amino]acetate?
The canonical SMILES for methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylbutanoyl]amino]acetate is CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](CC)c2ccccc2)C(=O)OC)cc1.
What is the InChIKey of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylbutanoyl]amino]acetate?
The InChIKey is WYYVXRVPPPPZTI-AMHZRHSASA-N. The full InChI is InChI=1S/C25H33NO4/c1-5-10-18(3)17-30-21-15-13-20(14-16-21)23(25(28)29-4)26-24(27)22(6-2)19-11-8-7-9-12-19/h7-9,11-16,18,22-23H,5-6,10,17H2,1-4H3,(H,26,27)/t18?,22-,23+/m0/s1.
What are the key properties of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylbutanoyl]amino]acetate?
methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylbutanoyl]amino]acetate has a molecular weight of 411.54 g/mol, XLogP of 5.03, 11 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-[[(2S)-2-phenylbutanoyl]amino]acetate is sourced from PubChem (CID 134129964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).