(2S,3R)-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid

C31H38N2O5 — CID 118899556

About (2S,3R)-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid

(2S,3R)-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 118899556) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is (2S,3R)-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 118899556
• Molecular Formula: C31H38N2O5
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.28
• IUPAC Name: (2S,3R)-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid
• SMILES: CCN(Cc1cc(-c2ccnc(OC)c2)ccc1C1CCc2ccc([C@H](O)[C@H](C)C(=O)O)cc2O1)C(C)C
• InChI: InChI=1S/C31H38N2O5/c1-6-33(19(2)3)18-25-15-22(23-13-14-32-29(17-23)37-5)9-11-26(25)27-12-10-21-7-8-24(16-28(21)38-27)30(34)20(4)31(35)36/h7-9,11,13-17,19-20,27,30,34H,6,10,12,18H2,1-5H3,(H,35,36)/t20-,27?,30+/m0/s1
• InChIKey: QTYAKNRWEADRHN-WTCSRYNHSA-N
• XLogP: 5.81
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid (CID 118899556) is (2S,3R)-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid is CCN(Cc1cc(-c2ccnc(OC)c2)ccc1C1CCc2ccc([C@H](O)[C@H](C)C(=O)O)cc2O1)C(C)C.

What is the InChIKey of (2S,3R)-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is QTYAKNRWEADRHN-WTCSRYNHSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-6-33(19(2)3)18-25-15-22(23-13-14-32-29(17-23)37-5)9-11-26(25)27-12-10-21-7-8-24(16-28(21)38-27)30(34)20(4)31(35)36/h7-9,11,13-17,19-20,27,30,34H,6,10,12,18H2,1-5H3,(H,35,36)/t20-,27?,30+/m0/s1.

What are the key properties of (2S,3R)-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid?

(2S,3R)-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 518.65 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 118899556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).