(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid

C28H43NO8 — CID 66950086

About (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid

(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid (PubChem CID 66950086) has the molecular formula C28H43NO8 and a molecular weight of 521.65 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid
• PubChem CID: 66950086
• Molecular Formula: C28H43NO8
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.30
• IUPAC Name: (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid
• SMILES: CCC(C)N[C@@](Cc1ccc(OC(=O)C(C)CC)c(OC(=O)C(C)CC)c1)(OC(=O)CC(C)C)C(=O)O
• InChI: InChI=1S/C28H43NO8/c1-9-18(6)25(31)35-22-13-12-21(15-23(22)36-26(32)19(7)10-2)16-28(27(33)34,29-20(8)11-3)37-24(30)14-17(4)5/h12-13,15,17-20,29H,9-11,14,16H2,1-8H3,(H,33,34)/t18?,19?,20?,28-/m0/s1
• InChIKey: INIDCEVHCIKTBZ-MQIHYIMQSA-N
• XLogP: 4.89
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid (CID 66950086) is (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid.

What is the SMILES notation for (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid?

The canonical SMILES for (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid is CCC(C)N[C@@](Cc1ccc(OC(=O)C(C)CC)c(OC(=O)C(C)CC)c1)(OC(=O)CC(C)C)C(=O)O.

What is the InChIKey of (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid?

The InChIKey is INIDCEVHCIKTBZ-MQIHYIMQSA-N. The full InChI is InChI=1S/C28H43NO8/c1-9-18(6)25(31)35-22-13-12-21(15-23(22)36-26(32)19(7)10-2)16-28(27(33)34,29-20(8)11-3)37-24(30)14-17(4)5/h12-13,15,17-20,29H,9-11,14,16H2,1-8H3,(H,33,34)/t18?,19?,20?,28-/m0/s1.

What are the key properties of (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid?

(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid has a molecular weight of 521.65 g/mol, XLogP of 4.89, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid is sourced from PubChem (CID 66950086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).