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

C31H47NO10 — CID 66947036

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

(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid (PubChem CID 66947036) has the molecular formula C31H47NO10 and a molecular weight of 593.71 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid
• PubChem CID: 66947036
• Molecular Formula: C31H47NO10
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.32
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid
• SMILES: CC(CC(c1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1)[C@H](N)C(=O)O)OC(=O)C1CCCCC1
• InChI: InChI=1S/C31H47NO10/c1-19(40-27(35)20-11-9-8-10-12-20)15-22(25(32)26(33)34)21-13-14-23(41-28(36)38-17-30(2,3)4)24(16-21)42-29(37)39-18-31(5,6)7/h13-14,16,19-20,22,25H,8-12,15,17-18,32H2,1-7H3,(H,33,34)/t19?,22?,25-/m0/s1
• InChIKey: WFQJJIZJMSZASE-KRFYGZOHSA-N
• XLogP: 6.21
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	6.21
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(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid (CID 66947036) is (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid is CC(CC(c1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1)[C@H](N)C(=O)O)OC(=O)C1CCCCC1.

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

The InChIKey is WFQJJIZJMSZASE-KRFYGZOHSA-N. The full InChI is InChI=1S/C31H47NO10/c1-19(40-27(35)20-11-9-8-10-12-20)15-22(25(32)26(33)34)21-13-14-23(41-28(36)38-17-30(2,3)4)24(16-21)42-29(37)39-18-31(5,6)7/h13-14,16,19-20,22,25H,8-12,15,17-18,32H2,1-7H3,(H,33,34)/t19?,22?,25-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid has a molecular weight of 593.71 g/mol, XLogP of 6.21, 11 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(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid is sourced from PubChem (CID 66947036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).