(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]phenyl]propanoic acid

C32H32N2O4 — CID 71584603

IUPAC(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]phenyl]propanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C32H32N2O4/c1-2-18-38-30-13-8-24(20-28(32(36)37)19-23-6-4-3-5-7-23)21-29(30)22-34-31(35)27-11-9-25(10-12-27)26-14-16-33-17-15-26/h3-17,21,28H,2,18-20,22H2,1H3,(H,34,35)(H,36,37)/t28-/m1/s1
InChIKeyWXHDVJAQEUALFX-MUUNZHRXSA-N
MW508.62 g/mol
LogP5.95
Rot. Bonds12

About (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]phenyl]propanoic acid

(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]phenyl]propanoic acid (PubChem CID 71584603) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]phenyl]propanoic acid
PubChem CID71584603
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Name(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]phenyl]propanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C32H32N2O4/c1-2-18-38-30-13-8-24(20-28(32(36)37)19-23-6-4-3-5-7-23)21-29(30)22-34-31(35)27-11-9-25(10-12-27)26-14-16-33-17-15-26/h3-17,21,28H,2,18-20,22H2,1H3,(H,34,35)(H,36,37)/t28-/m1/s1
InChIKeyWXHDVJAQEUALFX-MUUNZHRXSA-N
XLogP5.95
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]phenyl]propanoic acid (CID 71584603) is (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]phenyl]propanoic acid is CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is WXHDVJAQEUALFX-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-2-18-38-30-13-8-24(20-28(32(36)37)19-23-6-4-3-5-7-23)21-29(30)22-34-31(35)27-11-9-25(10-12-27)26-14-16-33-17-15-26/h3-17,21,28H,2,18-20,22H2,1H3,(H,34,35)(H,36,37)/t28-/m1/s1.
What are the key properties of (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]phenyl]propanoic acid?
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 508.62 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 71584603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).