(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid

C26H39NO11 — CID 66945035

About (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid

(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid (PubChem CID 66945035) has the molecular formula C26H39NO11 and a molecular weight of 541.59 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid
• PubChem CID: 66945035
• Molecular Formula: C26H39NO11
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.25
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid
• SMILES: CCCOC(=O)Oc1ccc(C(CC(C)OC(=O)OCCC(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCCC
• InChI: InChI=1S/C26H39NO11/c1-6-11-33-25(31)37-20-9-8-18(15-21(20)38-26(32)34-12-7-2)19(22(27)23(28)29)14-17(5)36-24(30)35-13-10-16(3)4/h8-9,15-17,19,22H,6-7,10-14,27H2,1-5H3,(H,28,29)/t17?,19?,22-/m0/s1
• InChIKey: DORJWKUHAUFYHK-FQVRHNBASA-N
• XLogP: 5.01
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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(propoxycarbonyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid (CID 66945035) is (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid is CCCOC(=O)Oc1ccc(C(CC(C)OC(=O)OCCC(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCCC.

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

The InChIKey is DORJWKUHAUFYHK-FQVRHNBASA-N. The full InChI is InChI=1S/C26H39NO11/c1-6-11-33-25(31)37-20-9-8-18(15-21(20)38-26(32)34-12-7-2)19(22(27)23(28)29)14-17(5)36-24(30)35-13-10-16(3)4/h8-9,15-17,19,22H,6-7,10-14,27H2,1-5H3,(H,28,29)/t17?,19?,22-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid has a molecular weight of 541.59 g/mol, XLogP of 5.01, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid is sourced from PubChem (CID 66945035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).