(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid

C27H41NO10 — CID 66949162

About (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid

(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid (PubChem CID 66949162) 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(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid
• PubChem CID: 66949162
• Molecular Formula: C27H41NO10
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.27
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid
• SMILES: CCCC(=O)OC(C)C(C)C(c1ccc(OC(=O)OC(C)CC)c(OC(=O)OC(C)CC)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C27H41NO10/c1-8-11-22(29)36-18(7)17(6)23(24(28)25(30)31)19-12-13-20(37-26(32)34-15(4)9-2)21(14-19)38-27(33)35-16(5)10-3/h12-18,23-24H,8-11,28H2,1-7H3,(H,30,31)/t15?,16?,17?,18?,23?,24-/m0/s1
• InChIKey: RJXZXYARBDLZBC-SOSJMQKFSA-N
• XLogP: 5.18
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	5.18
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': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid (CID 66949162) is (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid is CCCC(=O)OC(C)C(C)C(c1ccc(OC(=O)OC(C)CC)c(OC(=O)OC(C)CC)c1)[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid?

The InChIKey is RJXZXYARBDLZBC-SOSJMQKFSA-N. The full InChI is InChI=1S/C27H41NO10/c1-8-11-22(29)36-18(7)17(6)23(24(28)25(30)31)19-12-13-20(37-26(32)34-15(4)9-2)21(14-19)38-27(33)35-16(5)10-3/h12-18,23-24H,8-11,28H2,1-7H3,(H,30,31)/t15?,16?,17?,18?,23?,24-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid?

(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid has a molecular weight of 539.62 g/mol, XLogP of 5.18, 14 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(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid is sourced from PubChem (CID 66949162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).