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

C30H47NO10 — CID 66945311

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

(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid (PubChem CID 66945311) has the molecular formula C30H47NO10 and a molecular weight of 581.70 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
• PubChem CID: 66945311
• Molecular Formula: C30H47NO10
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.32
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
• SMILES: CCC(C)COC(=O)Oc1ccc(C(C(C)C(C)OC(=O)C(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)CC
• InChI: InChI=1S/C30H47NO10/c1-10-17(3)15-37-28(35)40-22-13-12-21(14-23(22)41-29(36)38-16-18(4)11-2)24(25(31)26(32)33)19(5)20(6)39-27(34)30(7,8)9/h12-14,17-20,24-25H,10-11,15-16,31H2,1-9H3,(H,32,33)/t17?,18?,19?,20?,24?,25-/m0/s1
• InChIKey: DAARLMYTMKFYBC-YKPBWJBYSA-N
• XLogP: 5.92
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	5.92
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-methylbutoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid (CID 66945311) is (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid.

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

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

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

The InChIKey is DAARLMYTMKFYBC-YKPBWJBYSA-N. The full InChI is InChI=1S/C30H47NO10/c1-10-17(3)15-37-28(35)40-22-13-12-21(14-23(22)41-29(36)38-16-18(4)11-2)24(25(31)26(32)33)19(5)20(6)39-27(34)30(7,8)9/h12-14,17-20,24-25H,10-11,15-16,31H2,1-9H3,(H,32,33)/t17?,18?,19?,20?,24?,25-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid has a molecular weight of 581.70 g/mol, XLogP of 5.92, 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-methylbutoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid is sourced from PubChem (CID 66945311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).