2-[[4-[3-[4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid

C28H37NO5 — CID 89173036

About 2-[[4-[3-[4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid

2-[[4-[3-[4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid (PubChem CID 89173036) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-[[4-[3-[4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid
• PubChem CID: 89173036
• Molecular Formula: C28H37NO5
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.27
• IUPAC Name: 2-[[4-[3-[4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid
• SMILES: C=C(C)[C@H](O)COc1ccc(C(CC)(CC)c2ccc(C(=O)N(C)CC(=O)O)c(C)c2)cc1C
• InChI: InChI=1S/C28H37NO5/c1-8-28(9-2,22-11-13-25(20(6)15-22)34-17-24(30)18(3)4)21-10-12-23(19(5)14-21)27(33)29(7)16-26(31)32/h10-15,24,30H,3,8-9,16-17H2,1-2,4-7H3,(H,31,32)/t24-/m1/s1
• InChIKey: ORZQXLCNJPWHJC-XMMPIXPASA-N
• XLogP: 4.88
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid?

The IUPAC name of 2-[[4-[3-[4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid (CID 89173036) is 2-[[4-[3-[4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[4-[3-[4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid?

The canonical SMILES for 2-[[4-[3-[4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid is C=C(C)[C@H](O)COc1ccc(C(CC)(CC)c2ccc(C(=O)N(C)CC(=O)O)c(C)c2)cc1C.

What is the InChIKey of 2-[[4-[3-[4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid?

The InChIKey is ORZQXLCNJPWHJC-XMMPIXPASA-N. The full InChI is InChI=1S/C28H37NO5/c1-8-28(9-2,22-11-13-25(20(6)15-22)34-17-24(30)18(3)4)21-10-12-23(19(5)14-21)27(33)29(7)16-26(31)32/h10-15,24,30H,3,8-9,16-17H2,1-2,4-7H3,(H,31,32)/t24-/m1/s1.

What are the key properties of 2-[[4-[3-[4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid?

2-[[4-[3-[4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid has a molecular weight of 467.61 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid is sourced from PubChem (CID 89173036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).