(2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid

C29H32N2O6 — CID 154974932

About (2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid

(2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid (PubChem CID 154974932) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is (2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid
• PubChem CID: 154974932
• Molecular Formula: C29H32N2O6
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.23
• IUPAC Name: (2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid
• SMILES: CC[C@@H](COc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
• InChI: InChI=1S/C29H32N2O6/c1-3-22(28(32)33)20-36-25-9-6-8-21(18-25)19-31(29-30-26-10-4-5-11-27(26)37-29)16-7-17-35-24-14-12-23(34-2)13-15-24/h4-6,8-15,18,22H,3,7,16-17,19-20H2,1-2H3,(H,32,33)/t22-/m0/s1
• InChIKey: POYPMTSKXAWDNZ-QFIPXVFZSA-N
• XLogP: 5.80
• TPSA: 94.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid?

The IUPAC name of (2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid (CID 154974932) is (2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid.

What is the SMILES notation for (2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid?

The canonical SMILES for (2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid is CC[C@@H](COc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O.

What is the InChIKey of (2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid?

The InChIKey is POYPMTSKXAWDNZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-3-22(28(32)33)20-36-25-9-6-8-21(18-25)19-31(29-30-26-10-4-5-11-27(26)37-29)16-7-17-35-24-14-12-23(34-2)13-15-24/h4-6,8-15,18,22H,3,7,16-17,19-20H2,1-2H3,(H,32,33)/t22-/m0/s1.

What are the key properties of (2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid?

(2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid has a molecular weight of 504.58 g/mol, XLogP of 5.80, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid is sourced from PubChem (CID 154974932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).