2-methyl-2-[4-[(2R)-2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid

C31H31NO3 — CID 138714636

About 2-methyl-2-[4-[(2R)-2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid

2-methyl-2-[4-[(2R)-2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid (PubChem CID 138714636) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-methyl-2-[4-[(2R)-2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[(2R)-2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid
• PubChem CID: 138714636
• Molecular Formula: C31H31NO3
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.23
• IUPAC Name: 2-methyl-2-[4-[(2R)-2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid
• SMILES: CC(C)(C(=O)O)c1ccc(C2C[C@H](CNCc3cccc4ccccc34)Oc3ccccc32)cc1
• InChI: InChI=1S/C31H31NO3/c1-31(2,30(33)34)24-16-14-22(15-17-24)28-18-25(35-29-13-6-5-12-27(28)29)20-32-19-23-10-7-9-21-8-3-4-11-26(21)23/h3-17,25,28,32H,18-20H2,1-2H3,(H,33,34)/t25-,28?/m1/s1
• InChIKey: PCEQYHNBBQGBKR-RXVAYIKUSA-N
• XLogP: 6.27
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(2R)-2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid?

The IUPAC name of 2-methyl-2-[4-[(2R)-2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid (CID 138714636) is 2-methyl-2-[4-[(2R)-2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-methyl-2-[4-[(2R)-2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid?

The canonical SMILES for 2-methyl-2-[4-[(2R)-2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid is CC(C)(C(=O)O)c1ccc(C2C[C@H](CNCc3cccc4ccccc34)Oc3ccccc32)cc1.

What is the InChIKey of 2-methyl-2-[4-[(2R)-2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid?

The InChIKey is PCEQYHNBBQGBKR-RXVAYIKUSA-N. The full InChI is InChI=1S/C31H31NO3/c1-31(2,30(33)34)24-16-14-22(15-17-24)28-18-25(35-29-13-6-5-12-27(28)29)20-32-19-23-10-7-9-21-8-3-4-11-26(21)23/h3-17,25,28,32H,18-20H2,1-2H3,(H,33,34)/t25-,28?/m1/s1.

What are the key properties of 2-methyl-2-[4-[(2R)-2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid?

2-methyl-2-[4-[(2R)-2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid has a molecular weight of 465.59 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[(2R)-2-[(naphthalen-1-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 138714636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).