(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-5-ylbenzoyl)amino]methyl]phenyl]propanoic acid

C31H31N3O4 — CID 71582885

IUPAC(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-5-ylbenzoyl)amino]methyl]phenyl]propanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C31H31N3O4/c1-2-14-38-29-13-8-23(16-26(31(36)37)15-22-6-4-3-5-7-22)17-27(29)20-34-30(35)25-11-9-24(10-12-25)28-18-32-21-33-19-28/h3-13,17-19,21,26H,2,14-16,20H2,1H3,(H,34,35)(H,36,37)/t26-/m1/s1
InChIKeyITYBCMRFJIYOET-AREMUKBSSA-N
MW509.61 g/mol
LogP5.35
Rot. Bonds12

About (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-5-ylbenzoyl)amino]methyl]phenyl]propanoic acid

(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-5-ylbenzoyl)amino]methyl]phenyl]propanoic acid (PubChem CID 71582885) 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-5-ylbenzoyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-5-ylbenzoyl)amino]methyl]phenyl]propanoic acid
PubChem CID71582885
Molecular FormulaC31H31N3O4
Molecular Weight509.61 g/mol
Exact Mass509.23
IUPAC Name(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-5-ylbenzoyl)amino]methyl]phenyl]propanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C31H31N3O4/c1-2-14-38-29-13-8-23(16-26(31(36)37)15-22-6-4-3-5-7-22)17-27(29)20-34-30(35)25-11-9-24(10-12-25)28-18-32-21-33-19-28/h3-13,17-19,21,26H,2,14-16,20H2,1H3,(H,34,35)(H,36,37)/t26-/m1/s1
InChIKeyITYBCMRFJIYOET-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-5-ylbenzoyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-5-ylbenzoyl)amino]methyl]phenyl]propanoic acid (CID 71582885) is (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-5-ylbenzoyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-5-ylbenzoyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-5-ylbenzoyl)amino]methyl]phenyl]propanoic acid is CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2cncnc2)cc1.
What is the InChIKey of (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-5-ylbenzoyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is ITYBCMRFJIYOET-AREMUKBSSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-2-14-38-29-13-8-23(16-26(31(36)37)15-22-6-4-3-5-7-22)17-27(29)20-34-30(35)25-11-9-24(10-12-25)28-18-32-21-33-19-28/h3-13,17-19,21,26H,2,14-16,20H2,1H3,(H,34,35)(H,36,37)/t26-/m1/s1.
What are the key properties of (2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-5-ylbenzoyl)amino]methyl]phenyl]propanoic acid?
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-5-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-5-ylbenzoyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 71582885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).