(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid

C26H39NO9 — CID 66948262

About (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid

(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid (PubChem CID 66948262) has the molecular formula C26H39NO9 and a molecular weight of 509.60 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
• PubChem CID: 66948262
• Molecular Formula: C26H39NO9
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.26
• IUPAC Name: (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
• SMILES: CCCC(=O)Oc1ccc(C(C(C)COC(=O)OC(C)(C)CC)[C@H](N)C(=O)O)cc1OC(=O)CCC
• InChI: InChI=1S/C26H39NO9/c1-7-10-20(28)34-18-13-12-17(14-19(18)35-21(29)11-8-2)22(23(27)24(30)31)16(4)15-33-25(32)36-26(5,6)9-3/h12-14,16,22-23H,7-11,15,27H2,1-6H3,(H,30,31)/t16?,22?,23-/m0/s1
• InChIKey: SKZSGAJAVWSOJL-AWYJXPRZSA-N
• XLogP: 4.57
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid (CID 66948262) is (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid is CCCC(=O)Oc1ccc(C(C(C)COC(=O)OC(C)(C)CC)[C@H](N)C(=O)O)cc1OC(=O)CCC.

What is the InChIKey of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid?

The InChIKey is SKZSGAJAVWSOJL-AWYJXPRZSA-N. The full InChI is InChI=1S/C26H39NO9/c1-7-10-20(28)34-18-13-12-17(14-19(18)35-21(29)11-8-2)22(23(27)24(30)31)16(4)15-33-25(32)36-26(5,6)9-3/h12-14,16,22-23H,7-11,15,27H2,1-6H3,(H,30,31)/t16?,22?,23-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid?

(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid has a molecular weight of 509.60 g/mol, XLogP of 4.57, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 66948262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).