(2R)-2-benzyl-3-[3-[[[4-(2-methylphenyl)benzoyl]amino]methyl]-4-propoxyphenyl]propanoic acid

C34H35NO4 — CID 56929598

IUPAC(2R)-2-benzyl-3-[3-[[[4-(2-methylphenyl)benzoyl]amino]methyl]-4-propoxyphenyl]propanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ccccc2C)cc1
InChIInChI=1S/C34H35NO4/c1-3-19-39-32-18-13-26(21-29(34(37)38)20-25-10-5-4-6-11-25)22-30(32)23-35-33(36)28-16-14-27(15-17-28)31-12-8-7-9-24(31)2/h4-18,22,29H,3,19-21,23H2,1-2H3,(H,35,36)(H,37,38)/t29-/m1/s1
InChIKeyOJMLBCJMWGXJOP-GDLZYMKVSA-N
MW521.66 g/mol
LogP6.87
Rot. Bonds12

About (2R)-2-benzyl-3-[3-[[[4-(2-methylphenyl)benzoyl]amino]methyl]-4-propoxyphenyl]propanoic acid

(2R)-2-benzyl-3-[3-[[[4-(2-methylphenyl)benzoyl]amino]methyl]-4-propoxyphenyl]propanoic acid (PubChem CID 56929598) has the molecular formula C34H35NO4 and a molecular weight of 521.66 g/mol. Its IUPAC name is (2R)-2-benzyl-3-[3-[[[4-(2-methylphenyl)benzoyl]amino]methyl]-4-propoxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-3-[3-[[[4-(2-methylphenyl)benzoyl]amino]methyl]-4-propoxyphenyl]propanoic acid
PubChem CID56929598
Molecular FormulaC34H35NO4
Molecular Weight521.66 g/mol
Exact Mass521.26
IUPAC Name(2R)-2-benzyl-3-[3-[[[4-(2-methylphenyl)benzoyl]amino]methyl]-4-propoxyphenyl]propanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ccccc2C)cc1
InChIInChI=1S/C34H35NO4/c1-3-19-39-32-18-13-26(21-29(34(37)38)20-25-10-5-4-6-11-25)22-30(32)23-35-33(36)28-16-14-27(15-17-28)31-12-8-7-9-24(31)2/h4-18,22,29H,3,19-21,23H2,1-2H3,(H,35,36)(H,37,38)/t29-/m1/s1
InChIKeyOJMLBCJMWGXJOP-GDLZYMKVSA-N
XLogP6.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-3-[3-[[[4-(2-methylphenyl)benzoyl]amino]methyl]-4-propoxyphenyl]propanoic acid?
The IUPAC name of (2R)-2-benzyl-3-[3-[[[4-(2-methylphenyl)benzoyl]amino]methyl]-4-propoxyphenyl]propanoic acid (CID 56929598) is (2R)-2-benzyl-3-[3-[[[4-(2-methylphenyl)benzoyl]amino]methyl]-4-propoxyphenyl]propanoic acid.
What is the SMILES notation for (2R)-2-benzyl-3-[3-[[[4-(2-methylphenyl)benzoyl]amino]methyl]-4-propoxyphenyl]propanoic acid?
The canonical SMILES for (2R)-2-benzyl-3-[3-[[[4-(2-methylphenyl)benzoyl]amino]methyl]-4-propoxyphenyl]propanoic acid is CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ccccc2C)cc1.
What is the InChIKey of (2R)-2-benzyl-3-[3-[[[4-(2-methylphenyl)benzoyl]amino]methyl]-4-propoxyphenyl]propanoic acid?
The InChIKey is OJMLBCJMWGXJOP-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H35NO4/c1-3-19-39-32-18-13-26(21-29(34(37)38)20-25-10-5-4-6-11-25)22-30(32)23-35-33(36)28-16-14-27(15-17-28)31-12-8-7-9-24(31)2/h4-18,22,29H,3,19-21,23H2,1-2H3,(H,35,36)(H,37,38)/t29-/m1/s1.
What are the key properties of (2R)-2-benzyl-3-[3-[[[4-(2-methylphenyl)benzoyl]amino]methyl]-4-propoxyphenyl]propanoic acid?
(2R)-2-benzyl-3-[3-[[[4-(2-methylphenyl)benzoyl]amino]methyl]-4-propoxyphenyl]propanoic acid has a molecular weight of 521.66 g/mol, XLogP of 6.87, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-3-[3-[[[4-(2-methylphenyl)benzoyl]amino]methyl]-4-propoxyphenyl]propanoic acid is sourced from PubChem (CID 56929598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).