(2S)-3-[(2S)-2-[3-[[tert-butyl(ethyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C35H44N2O4 — CID 130294252

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

(2S)-3-[(2S)-2-[3-[[tert-butyl(ethyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 130294252) has the molecular formula C35H44N2O4 and a molecular weight of 556.75 g/mol. Its IUPAC name is (2S)-3-[(2S)-2-[3-[[tert-butyl(ethyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(2S)-2-[3-[[tert-butyl(ethyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• PubChem CID: 130294252
• Molecular Formula: C35H44N2O4
• Molecular Weight: 556.75 g/mol
• Exact Mass: 556.33
• IUPAC Name: (2S)-3-[(2S)-2-[3-[[tert-butyl(ethyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• SMILES: CCN(Cc1cc([C@@H]2CCc3ccc(C(C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1ccnc(OC)c1)C(C)(C)C
• InChI: InChI=1S/C35H44N2O4/c1-7-37(35(3,4)5)21-28-18-26(12-14-29(28)25-16-17-36-32(20-25)40-6)30-15-13-23-8-11-27(19-31(23)41-30)33(24-9-10-24)22(2)34(38)39/h8,11-12,14,16-20,22,24,30,33H,7,9-10,13,15,21H2,1-6H3,(H,38,39)/t22-,30-,33?/m0/s1
• InChIKey: QRIVUJJEHUUJST-QXGDSVIYSA-N
• XLogP: 7.66
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.75
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[(2S)-2-[3-[[tert-butyl(ethyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 130294252) is (2S)-3-[(2S)-2-[3-[[tert-butyl(ethyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

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

The canonical SMILES for (2S)-3-[(2S)-2-[3-[[tert-butyl(ethyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is CCN(Cc1cc([C@@H]2CCc3ccc(C(C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1ccnc(OC)c1)C(C)(C)C.

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

The InChIKey is QRIVUJJEHUUJST-QXGDSVIYSA-N. The full InChI is InChI=1S/C35H44N2O4/c1-7-37(35(3,4)5)21-28-18-26(12-14-29(28)25-16-17-36-32(20-25)40-6)30-15-13-23-8-11-27(19-31(23)41-30)33(24-9-10-24)22(2)34(38)39/h8,11-12,14,16-20,22,24,30,33H,7,9-10,13,15,21H2,1-6H3,(H,38,39)/t22-,30-,33?/m0/s1.

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

(2S)-3-[(2S)-2-[3-[[tert-butyl(ethyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 556.75 g/mol, XLogP of 7.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2S)-2-[3-[[tert-butyl(ethyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 130294252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).