(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpropanoyloxy)hexanoic acid

C27H41NO10 — CID 66951450

About (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpropanoyloxy)hexanoic acid

(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpropanoyloxy)hexanoic acid (PubChem CID 66951450) has the molecular formula C27H41NO10 and a molecular weight of 539.62 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpropanoyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpropanoyloxy)hexanoic acid
• PubChem CID: 66951450
• Molecular Formula: C27H41NO10
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.27
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpropanoyloxy)hexanoic acid
• SMILES: CCCCOC(=O)Oc1ccc(C(C(C)C(C)OC(=O)C(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCCCC
• InChI: InChI=1S/C27H41NO10/c1-7-9-13-34-26(32)37-20-12-11-19(15-21(20)38-27(33)35-14-10-8-2)22(23(28)24(29)30)17(5)18(6)36-25(31)16(3)4/h11-12,15-18,22-23H,7-10,13-14,28H2,1-6H3,(H,29,30)/t17?,18?,22?,23-/m0/s1
• InChIKey: JNTXZHVPSZKUGQ-XTUZSGGNSA-N
• XLogP: 5.04
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpropanoyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpropanoyloxy)hexanoic acid (CID 66951450) is (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpropanoyloxy)hexanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpropanoyloxy)hexanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpropanoyloxy)hexanoic acid is CCCCOC(=O)Oc1ccc(C(C(C)C(C)OC(=O)C(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCCCC.

What is the InChIKey of (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpropanoyloxy)hexanoic acid?

The InChIKey is JNTXZHVPSZKUGQ-XTUZSGGNSA-N. The full InChI is InChI=1S/C27H41NO10/c1-7-9-13-34-26(32)37-20-12-11-19(15-21(20)38-27(33)35-14-10-8-2)22(23(28)24(29)30)17(5)18(6)36-25(31)16(3)4/h11-12,15-18,22-23H,7-10,13-14,28H2,1-6H3,(H,29,30)/t17?,18?,22?,23-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpropanoyloxy)hexanoic acid?

(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpropanoyloxy)hexanoic acid has a molecular weight of 539.62 g/mol, XLogP of 5.04, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpropanoyloxy)hexanoic acid is sourced from PubChem (CID 66951450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).