(3S)-4-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid

C35H35N3O7 — CID 118434611

About (3S)-4-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid

(3S)-4-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 118434611) has the molecular formula C35H35N3O7 and a molecular weight of 609.68 g/mol. Its IUPAC name is (3S)-4-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 118434611
• Molecular Formula: C35H35N3O7
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.25
• IUPAC Name: (3S)-4-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid
• SMILES: Cc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cncc(C#N)c2)c1CNC[C@@H](O)CC(=O)O
• InChI: InChI=1S/C35H35N3O7/c1-22-10-29(44-21-27-4-3-5-30(23(27)2)26-6-7-32-34(12-26)43-9-8-42-32)14-33(31(22)19-38-18-28(39)13-35(40)41)45-20-25-11-24(15-36)16-37-17-25/h3-7,10-12,14,16-17,28,38-39H,8-9,13,18-21H2,1-2H3,(H,40,41)/t28-/m0/s1
• InChIKey: KHLPUYDOUFHOET-NDEPHWFRSA-N
• XLogP: 5.09
• TPSA: 143.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid (CID 118434611) is (3S)-4-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid is Cc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cncc(C#N)c2)c1CNC[C@@H](O)CC(=O)O.

What is the InChIKey of (3S)-4-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is KHLPUYDOUFHOET-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H35N3O7/c1-22-10-29(44-21-27-4-3-5-30(23(27)2)26-6-7-32-34(12-26)43-9-8-42-32)14-33(31(22)19-38-18-28(39)13-35(40)41)45-20-25-11-24(15-36)16-37-17-25/h3-7,10-12,14,16-17,28,38-39H,8-9,13,18-21H2,1-2H3,(H,40,41)/t28-/m0/s1.

What are the key properties of (3S)-4-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid?

(3S)-4-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 609.68 g/mol, XLogP of 5.09, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 118434611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).