2-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl cyclohexanecarboxylate

C31H47NO10 — CID 66946417

About 2-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl cyclohexanecarboxylate

2-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl cyclohexanecarboxylate (PubChem CID 66946417) has the molecular formula C31H47NO10 and a molecular weight of 593.71 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl cyclohexanecarboxylate.

Molecular Properties

• Compound Name: 2-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl cyclohexanecarboxylate
• PubChem CID: 66946417
• Molecular Formula: C31H47NO10
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.32
• IUPAC Name: 2-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl cyclohexanecarboxylate
• SMILES: CC(COC(=O)C1CCCCC1)OC(=O)[C@@H](N)Cc1ccc(OC(=O)O[C@@H](C)C(C)C)c(OC(=O)OC(C)C(C)C)c1
• InChI: InChI=1S/C31H47NO10/c1-18(2)21(6)39-30(35)41-26-14-13-23(16-27(26)42-31(36)40-22(7)19(3)4)15-25(32)29(34)38-20(5)17-37-28(33)24-11-9-8-10-12-24/h13-14,16,18-22,24-25H,8-12,15,17,32H2,1-7H3/t20?,21-,22?,25-/m0/s1
• InChIKey: NKJACJMVOVVBBR-SEEQCCGUSA-N
• XLogP: 5.73
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
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 2-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl cyclohexanecarboxylate?

The IUPAC name of 2-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl cyclohexanecarboxylate (CID 66946417) is 2-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl cyclohexanecarboxylate.

What is the SMILES notation for 2-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl cyclohexanecarboxylate?

The canonical SMILES for 2-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl cyclohexanecarboxylate is CC(COC(=O)C1CCCCC1)OC(=O)[C@@H](N)Cc1ccc(OC(=O)O[C@@H](C)C(C)C)c(OC(=O)OC(C)C(C)C)c1.

What is the InChIKey of 2-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl cyclohexanecarboxylate?

The InChIKey is NKJACJMVOVVBBR-SEEQCCGUSA-N. The full InChI is InChI=1S/C31H47NO10/c1-18(2)21(6)39-30(35)41-26-14-13-23(16-27(26)42-31(36)40-22(7)19(3)4)15-25(32)29(34)38-20(5)17-37-28(33)24-11-9-8-10-12-24/h13-14,16,18-22,24-25H,8-12,15,17,32H2,1-7H3/t20?,21-,22?,25-/m0/s1.

What are the key properties of 2-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl cyclohexanecarboxylate?

2-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl cyclohexanecarboxylate has a molecular weight of 593.71 g/mol, XLogP of 5.73, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl cyclohexanecarboxylate is sourced from PubChem (CID 66946417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).