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

C31H31N3O4 — CID 56929500

IUPAC(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C31H31N3O4/c1-2-17-38-28-14-9-23(19-26(31(36)37)18-22-7-4-3-5-8-22)20-27(28)21-34-30(35)25-12-10-24(11-13-25)29-32-15-6-16-33-29/h3-16,20,26H,2,17-19,21H2,1H3,(H,34,35)(H,36,37)/t26-/m1/s1
InChIKeyDEAVJKJURZRSJV-AREMUKBSSA-N
MW509.61 g/mol
LogP5.35
Rot. Bonds12

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

(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid (PubChem CID 56929500) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
PubChem CID56929500
Molecular FormulaC31H31N3O4
Molecular Weight509.61 g/mol
Exact Mass509.23
IUPAC Name(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C31H31N3O4/c1-2-17-38-28-14-9-23(19-26(31(36)37)18-22-7-4-3-5-8-22)20-27(28)21-34-30(35)25-12-10-24(11-13-25)29-32-15-6-16-33-29/h3-16,20,26H,2,17-19,21H2,1H3,(H,34,35)(H,36,37)/t26-/m1/s1
InChIKeyDEAVJKJURZRSJV-AREMUKBSSA-N
XLogP5.35
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid (CID 56929500) is (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid is CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ncccn2)cc1.
What is the InChIKey of (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is DEAVJKJURZRSJV-AREMUKBSSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-2-17-38-28-14-9-23(19-26(31(36)37)18-22-7-4-3-5-8-22)20-27(28)21-34-30(35)25-12-10-24(11-13-25)29-32-15-6-16-33-29/h3-16,20,26H,2,17-19,21H2,1H3,(H,34,35)(H,36,37)/t26-/m1/s1.
What are the key properties of (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid?
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 509.61 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 56929500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).