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

C32H49NO10 — CID 66951082

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

(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid (PubChem CID 66951082) has the molecular formula C32H49NO10 and a molecular weight of 607.74 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid
• PubChem CID: 66951082
• Molecular Formula: C32H49NO10
• Molecular Weight: 607.74 g/mol
• Exact Mass: 607.34
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid
• SMILES: CC(C)C(C)OC(=O)Oc1ccc(C(C(C)C(C)OC(=O)C2CCCCC2)[C@H](N)C(=O)O)cc1OC(=O)OC(C)C(C)C
• InChI: InChI=1S/C32H49NO10/c1-17(2)20(6)40-31(37)42-25-15-14-24(16-26(25)43-32(38)41-21(7)18(3)4)27(28(33)29(34)35)19(5)22(8)39-30(36)23-12-10-9-11-13-23/h14-23,27-28H,9-13,33H2,1-8H3,(H,34,35)/t19?,20?,21?,22?,27?,28-/m0/s1
• InChIKey: ULWIBVUZKMIMRI-AIJFUPJLSA-N
• XLogP: 6.45
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.74
LogP ≤ 5	6.45
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(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid (CID 66951082) is (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid is CC(C)C(C)OC(=O)Oc1ccc(C(C(C)C(C)OC(=O)C2CCCCC2)[C@H](N)C(=O)O)cc1OC(=O)OC(C)C(C)C.

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

The InChIKey is ULWIBVUZKMIMRI-AIJFUPJLSA-N. The full InChI is InChI=1S/C32H49NO10/c1-17(2)20(6)40-31(37)42-25-15-14-24(16-26(25)43-32(38)41-21(7)18(3)4)27(28(33)29(34)35)19(5)22(8)39-30(36)23-12-10-9-11-13-23/h14-23,27-28H,9-13,33H2,1-8H3,(H,34,35)/t19?,20?,21?,22?,27?,28-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid has a molecular weight of 607.74 g/mol, XLogP of 6.45, 13 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(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid is sourced from PubChem (CID 66951082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).