(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid

C30H47NO11 — CID 66942968

About (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid

(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid (PubChem CID 66942968) has the molecular formula C30H47NO11 and a molecular weight of 597.70 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
• PubChem CID: 66942968
• Molecular Formula: C30H47NO11
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.31
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
• SMILES: CC(C)CCOC(=O)Oc1ccc(C(C(C)COC(=O)OC(C)C(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCCC(C)C
• InChI: InChI=1S/C30H47NO11/c1-17(2)11-13-37-28(34)41-23-10-9-22(15-24(23)42-29(35)38-14-12-18(3)4)25(26(31)27(32)33)20(7)16-39-30(36)40-21(8)19(5)6/h9-10,15,17-21,25-26H,11-14,16,31H2,1-8H3,(H,32,33)/t20?,21?,25?,26-/m0/s1
• InChIKey: IUFFHKFBZKZOLV-CVJFBMCESA-N
• XLogP: 6.14
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	6.14
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(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid (CID 66942968) is (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid is CC(C)CCOC(=O)Oc1ccc(C(C(C)COC(=O)OC(C)C(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCCC(C)C.

What is the InChIKey of (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid?

The InChIKey is IUFFHKFBZKZOLV-CVJFBMCESA-N. The full InChI is InChI=1S/C30H47NO11/c1-17(2)11-13-37-28(34)41-23-10-9-22(15-24(23)42-29(35)38-14-12-18(3)4)25(26(31)27(32)33)20(7)16-39-30(36)40-21(8)19(5)6/h9-10,15,17-21,25-26H,11-14,16,31H2,1-8H3,(H,32,33)/t20?,21?,25?,26-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid?

(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid has a molecular weight of 597.70 g/mol, XLogP of 6.14, 16 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(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 66942968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).