(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid

C25H37NO10 — CID 66947551

About (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid

(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid (PubChem CID 66947551) has the molecular formula C25H37NO10 and a molecular weight of 511.57 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
• PubChem CID: 66947551
• Molecular Formula: C25H37NO10
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.24
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
• SMILES: CC(C)CC(=O)OC(C)CC(c1ccc(OC(=O)OC(C)C)c(OC(=O)OC(C)C)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C25H37NO10/c1-13(2)10-21(27)34-16(7)11-18(22(26)23(28)29)17-8-9-19(35-24(30)32-14(3)4)20(12-17)36-25(31)33-15(5)6/h8-9,12-16,18,22H,10-11,26H2,1-7H3,(H,28,29)/t16?,18?,22-/m0/s1
• InChIKey: YZARJICFAWQQOU-QRFVXNFXSA-N
• XLogP: 4.40
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	4.40
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(propan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid (CID 66947551) is (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid.

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

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

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

The InChIKey is YZARJICFAWQQOU-QRFVXNFXSA-N. The full InChI is InChI=1S/C25H37NO10/c1-13(2)10-21(27)34-16(7)11-18(22(26)23(28)29)17-8-9-19(35-24(30)32-14(3)4)20(12-17)36-25(31)33-15(5)6/h8-9,12-16,18,22H,10-11,26H2,1-7H3,(H,28,29)/t16?,18?,22-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid has a molecular weight of 511.57 g/mol, XLogP of 4.40, 12 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(propan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid is sourced from PubChem (CID 66947551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).