[(2S,3S,5R)-1-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]-tert-butylcarbamic acid

C25H44N2O6 — CID 69082562

About [(2S,3S,5R)-1-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]-tert-butylcarbamic acid

[(2S,3S,5R)-1-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]-tert-butylcarbamic acid (PubChem CID 69082562) has the molecular formula C25H44N2O6 and a molecular weight of 468.64 g/mol. Its IUPAC name is [(2S,3S,5R)-1-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [(2S,3S,5R)-1-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]-tert-butylcarbamic acid
• PubChem CID: 69082562
• Molecular Formula: C25H44N2O6
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.32
• IUPAC Name: [(2S,3S,5R)-1-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]-tert-butylcarbamic acid
• SMILES: COCCCOc1cc(C[C@H](C[C@@H]([C@@H](O)CN)N(C(=O)O)C(C)(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C25H44N2O6/c1-17(2)19(15-20(21(28)16-26)27(24(29)30)25(3,4)5)13-18-9-10-22(32-7)23(14-18)33-12-8-11-31-6/h9-10,14,17,19-21,28H,8,11-13,15-16,26H2,1-7H3,(H,29,30)/t19-,20+,21+/m1/s1
• InChIKey: ZMXQPJSFLDHBAE-HKBOAZHASA-N
• XLogP: 3.78
• TPSA: 114.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-1-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]-tert-butylcarbamic acid?

The IUPAC name of [(2S,3S,5R)-1-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]-tert-butylcarbamic acid (CID 69082562) is [(2S,3S,5R)-1-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]-tert-butylcarbamic acid.

What is the SMILES notation for [(2S,3S,5R)-1-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]-tert-butylcarbamic acid?

The canonical SMILES for [(2S,3S,5R)-1-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]-tert-butylcarbamic acid is COCCCOc1cc(C[C@H](C[C@@H]([C@@H](O)CN)N(C(=O)O)C(C)(C)C)C(C)C)ccc1OC.

What is the InChIKey of [(2S,3S,5R)-1-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]-tert-butylcarbamic acid?

The InChIKey is ZMXQPJSFLDHBAE-HKBOAZHASA-N. The full InChI is InChI=1S/C25H44N2O6/c1-17(2)19(15-20(21(28)16-26)27(24(29)30)25(3,4)5)13-18-9-10-22(32-7)23(14-18)33-12-8-11-31-6/h9-10,14,17,19-21,28H,8,11-13,15-16,26H2,1-7H3,(H,29,30)/t19-,20+,21+/m1/s1.

What are the key properties of [(2S,3S,5R)-1-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]-tert-butylcarbamic acid?

[(2S,3S,5R)-1-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]-tert-butylcarbamic acid has a molecular weight of 468.64 g/mol, XLogP of 3.78, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5R)-1-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 69082562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).