(4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid

C31H47NO9 — CID 66947509

About (4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid

(4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid (PubChem CID 66947509) has the molecular formula C31H47NO9 and a molecular weight of 577.72 g/mol. Its IUPAC name is (4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid
• PubChem CID: 66947509
• Molecular Formula: C31H47NO9
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.33
• IUPAC Name: (4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid
• SMILES: CCCCCC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC2CCCCC2)C(=O)O)cc1OC(=O)CCCCC
• InChI: InChI=1S/C31H47NO9/c1-4-6-9-15-27(33)40-25-18-17-23(19-26(25)41-28(34)16-10-7-5-2)21-31(32,29(35)36)20-22(3)38-30(37)39-24-13-11-8-12-14-24/h17-19,22,24H,4-16,20-21,32H2,1-3H3,(H,35,36)/t22-,31?/m0/s1
• InChIKey: IAKRTHYWFQTKDY-DEUJGTPJSA-N
• XLogP: 6.25
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid?

The IUPAC name of (4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid (CID 66947509) is (4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid.

What is the SMILES notation for (4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid?

The canonical SMILES for (4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid is CCCCCC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC2CCCCC2)C(=O)O)cc1OC(=O)CCCCC.

What is the InChIKey of (4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid?

The InChIKey is IAKRTHYWFQTKDY-DEUJGTPJSA-N. The full InChI is InChI=1S/C31H47NO9/c1-4-6-9-15-27(33)40-25-18-17-23(19-26(25)41-28(34)16-10-7-5-2)21-31(32,29(35)36)20-22(3)38-30(37)39-24-13-11-8-12-14-24/h17-19,22,24H,4-16,20-21,32H2,1-3H3,(H,35,36)/t22-,31?/m0/s1.

What are the key properties of (4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid?

(4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid has a molecular weight of 577.72 g/mol, XLogP of 6.25, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid is sourced from PubChem (CID 66947509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).