(3R,4R)-1-[4-[2-[[2-amino-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methylpiperidine-4-carboxylic acid

C29H38N4O4S — CID 89411743

About (3R,4R)-1-[4-[2-[[2-amino-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methylpiperidine-4-carboxylic acid

(3R,4R)-1-[4-[2-[[2-amino-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methylpiperidine-4-carboxylic acid (PubChem CID 89411743) has the molecular formula C29H38N4O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is (3R,4R)-1-[4-[2-[[2-amino-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[4-[2-[[2-amino-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methylpiperidine-4-carboxylic acid
• PubChem CID: 89411743
• Molecular Formula: C29H38N4O4S
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.26
• IUPAC Name: (3R,4R)-1-[4-[2-[[2-amino-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methylpiperidine-4-carboxylic acid
• SMILES: COCCN(C)Cc1ccc(COc2ccc(C)cc2-c2csc(N3CC[C@@H](C(=O)O)[C@@H](C)C3)n2)c(N)c1
• InChI: InChI=1S/C29H38N4O4S/c1-19-5-8-27(37-17-22-7-6-21(14-25(22)30)16-32(3)11-12-36-4)24(13-19)26-18-38-29(31-26)33-10-9-23(28(34)35)20(2)15-33/h5-8,13-14,18,20,23H,9-12,15-17,30H2,1-4H3,(H,34,35)/t20-,23+/m0/s1
• InChIKey: MVSQCMGTDYRBLW-NZQKXSOJSA-N
• XLogP: 4.90
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[4-[2-[[2-amino-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methylpiperidine-4-carboxylic acid?

The IUPAC name of (3R,4R)-1-[4-[2-[[2-amino-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methylpiperidine-4-carboxylic acid (CID 89411743) is (3R,4R)-1-[4-[2-[[2-amino-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methylpiperidine-4-carboxylic acid.

What is the SMILES notation for (3R,4R)-1-[4-[2-[[2-amino-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methylpiperidine-4-carboxylic acid?

The canonical SMILES for (3R,4R)-1-[4-[2-[[2-amino-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methylpiperidine-4-carboxylic acid is COCCN(C)Cc1ccc(COc2ccc(C)cc2-c2csc(N3CC[C@@H](C(=O)O)[C@@H](C)C3)n2)c(N)c1.

What is the InChIKey of (3R,4R)-1-[4-[2-[[2-amino-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methylpiperidine-4-carboxylic acid?

The InChIKey is MVSQCMGTDYRBLW-NZQKXSOJSA-N. The full InChI is InChI=1S/C29H38N4O4S/c1-19-5-8-27(37-17-22-7-6-21(14-25(22)30)16-32(3)11-12-36-4)24(13-19)26-18-38-29(31-26)33-10-9-23(28(34)35)20(2)15-33/h5-8,13-14,18,20,23H,9-12,15-17,30H2,1-4H3,(H,34,35)/t20-,23+/m0/s1.

What are the key properties of (3R,4R)-1-[4-[2-[[2-amino-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methylpiperidine-4-carboxylic acid?

(3R,4R)-1-[4-[2-[[2-amino-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methylpiperidine-4-carboxylic acid has a molecular weight of 538.71 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[4-[2-[[2-amino-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 89411743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).