(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid

C26H39NO9 — CID 66948941

About (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid

(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid (PubChem CID 66948941) has the molecular formula C26H39NO9 and a molecular weight of 509.60 g/mol. Its IUPAC name is (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid
• PubChem CID: 66948941
• Molecular Formula: C26H39NO9
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.26
• IUPAC Name: (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid
• SMILES: CCCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCCC(C)C)C(=O)O)cc1OC(=O)CCC
• InChI: InChI=1S/C26H39NO9/c1-6-8-23(28)35-21-11-10-19(15-22(21)36-24(29)9-7-2)14-20(25(30)31)27-16-18(5)34-26(32)33-13-12-17(3)4/h10-11,15,17-18,20,27H,6-9,12-14,16H2,1-5H3,(H,30,31)/t18?,20-/m0/s1
• InChIKey: JKEMTVYDLNVNCQ-IJHRGXPZSA-N
• XLogP: 4.27
• TPSA: 137.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid?

The IUPAC name of (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid (CID 66948941) is (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid?

The canonical SMILES for (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid is CCCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCCC(C)C)C(=O)O)cc1OC(=O)CCC.

What is the InChIKey of (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid?

The InChIKey is JKEMTVYDLNVNCQ-IJHRGXPZSA-N. The full InChI is InChI=1S/C26H39NO9/c1-6-8-23(28)35-21-11-10-19(15-22(21)36-24(29)9-7-2)14-20(25(30)31)27-16-18(5)34-26(32)33-13-12-17(3)4/h10-11,15,17-18,20,27H,6-9,12-14,16H2,1-5H3,(H,30,31)/t18?,20-/m0/s1.

What are the key properties of (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid?

(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid has a molecular weight of 509.60 g/mol, XLogP of 4.27, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid is sourced from PubChem (CID 66948941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).