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

C29H45NO10 — CID 66951068

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

(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-pentanoyloxyhexanoic acid (PubChem CID 66951068) has the molecular formula C29H45NO10 and a molecular weight of 567.68 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-pentanoyloxyhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-pentanoyloxyhexanoic acid
• PubChem CID: 66951068
• Molecular Formula: C29H45NO10
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.30
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-pentanoyloxyhexanoic acid
• SMILES: CCCCC(=O)OC(C)CC(c1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C29H45NO10/c1-9-12-13-23(31)36-18(4)16-20(24(30)25(32)33)19-14-15-21(37-26(34)39-28(5,6)10-2)22(17-19)38-27(35)40-29(7,8)11-3/h14-15,17-18,20,24H,9-13,16,30H2,1-8H3,(H,32,33)/t18?,20?,24-/m0/s1
• InChIKey: FXUGTHXGACHDHE-IWRZYZMASA-N
• XLogP: 6.10
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	6.10
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-methylbutan-2-yloxycarbonyloxy)phenyl]-5-pentanoyloxyhexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-pentanoyloxyhexanoic acid (CID 66951068) is (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-pentanoyloxyhexanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-pentanoyloxyhexanoic acid is CCCCC(=O)OC(C)CC(c1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1)[C@H](N)C(=O)O.

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

The InChIKey is FXUGTHXGACHDHE-IWRZYZMASA-N. The full InChI is InChI=1S/C29H45NO10/c1-9-12-13-23(31)36-18(4)16-20(24(30)25(32)33)19-14-15-21(37-26(34)39-28(5,6)10-2)22(17-19)38-27(35)40-29(7,8)11-3/h14-15,17-18,20,24H,9-13,16,30H2,1-8H3,(H,32,33)/t18?,20?,24-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-pentanoyloxyhexanoic acid has a molecular weight of 567.68 g/mol, XLogP of 6.10, 15 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-methylbutan-2-yloxycarbonyloxy)phenyl]-5-pentanoyloxyhexanoic acid is sourced from PubChem (CID 66951068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).