(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)-4-methylhexanoic acid

C29H45NO10 — CID 66949923

About (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)-4-methylhexanoic acid

(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)-4-methylhexanoic acid (PubChem CID 66949923) has the molecular formula C29H45NO10 and a molecular weight of 567.68 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)-4-methylhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)-4-methylhexanoic acid
• PubChem CID: 66949923
• Molecular Formula: C29H45NO10
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.30
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)-4-methylhexanoic acid
• SMILES: CC(C)COC(=O)Oc1ccc(C(C(C)C(C)OC(=O)C(C)C(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)C
• InChI: InChI=1S/C29H45NO10/c1-15(2)13-36-28(34)39-22-11-10-21(12-23(22)40-29(35)37-14-16(3)4)24(25(30)26(31)32)19(8)20(9)38-27(33)18(7)17(5)6/h10-12,15-20,24-25H,13-14,30H2,1-9H3,(H,31,32)/t18?,19?,20?,24?,25-/m0/s1
• InChIKey: GUVOPBJHEKQRPS-BCVZMELASA-N
• XLogP: 5.38
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	5.38
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(2-methylpropoxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)-4-methylhexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)-4-methylhexanoic acid (CID 66949923) is (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)-4-methylhexanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)-4-methylhexanoic acid is CC(C)COC(=O)Oc1ccc(C(C(C)C(C)OC(=O)C(C)C(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)C.

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

The InChIKey is GUVOPBJHEKQRPS-BCVZMELASA-N. The full InChI is InChI=1S/C29H45NO10/c1-15(2)13-36-28(34)39-22-11-10-21(12-23(22)40-29(35)37-14-16(3)4)24(25(30)26(31)32)19(8)20(9)38-27(33)18(7)17(5)6/h10-12,15-20,24-25H,13-14,30H2,1-9H3,(H,31,32)/t18?,19?,20?,24?,25-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)-4-methylhexanoic acid has a molecular weight of 567.68 g/mol, XLogP of 5.38, 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(2-methylpropoxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)-4-methylhexanoic acid is sourced from PubChem (CID 66949923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).