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

C28H43NO9 — CID 66950639

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

(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid (PubChem CID 66950639) has the molecular formula C28H43NO9 and a molecular weight of 537.65 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid
• PubChem CID: 66950639
• Molecular Formula: C28H43NO9
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.29
• IUPAC Name: (2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid
• SMILES: CCC(C)N[C@@](Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)(OC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C28H43NO9/c1-10-19(6)29-28(25(32)33,38-26(34)37-27(7,8)9)16-20-11-12-21(35-23(30)13-17(2)3)22(15-20)36-24(31)14-18(4)5/h11-12,15,17-19,29H,10,13-14,16H2,1-9H3,(H,32,33)/t19?,28-/m0/s1
• InChIKey: JYRRZLUEEDVZTM-JEBGQCBNSA-N
• XLogP: 5.25
• TPSA: 137.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid (CID 66950639) is (2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid.

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

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

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

The InChIKey is JYRRZLUEEDVZTM-JEBGQCBNSA-N. The full InChI is InChI=1S/C28H43NO9/c1-10-19(6)29-28(25(32)33,38-26(34)37-27(7,8)9)16-20-11-12-21(35-23(30)13-17(2)3)22(15-20)36-24(31)14-18(4)5/h11-12,15,17-19,29H,10,13-14,16H2,1-9H3,(H,32,33)/t19?,28-/m0/s1.

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

(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid has a molecular weight of 537.65 g/mol, XLogP of 5.25, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid is sourced from PubChem (CID 66950639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).