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

C24H35NO10 — CID 66942361

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

(2S)-2-acetyloxy-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid (PubChem CID 66942361) has the molecular formula C24H35NO10 and a molecular weight of 497.54 g/mol. Its IUPAC name is (2S)-2-acetyloxy-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-acetyloxy-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid
• PubChem CID: 66942361
• Molecular Formula: C24H35NO10
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.23
• IUPAC Name: (2S)-2-acetyloxy-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid
• SMILES: CCC(C)OC(=O)Oc1ccc(C[C@](NC(C)C)(OC(C)=O)C(=O)O)cc1OC(=O)OC(C)CC
• InChI: InChI=1S/C24H35NO10/c1-8-15(5)31-22(29)33-19-11-10-18(12-20(19)34-23(30)32-16(6)9-2)13-24(21(27)28,25-14(3)4)35-17(7)26/h10-12,14-16,25H,8-9,13H2,1-7H3,(H,27,28)/t15?,16?,24-/m0/s1
• InChIKey: IJAHLPNOGMCHOH-WLNDFMDLSA-N
• XLogP: 4.20
• TPSA: 146.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	4.20
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-acetyloxy-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid (CID 66942361) is (2S)-2-acetyloxy-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid.

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

The canonical SMILES for (2S)-2-acetyloxy-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid is CCC(C)OC(=O)Oc1ccc(C[C@](NC(C)C)(OC(C)=O)C(=O)O)cc1OC(=O)OC(C)CC.

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

The InChIKey is IJAHLPNOGMCHOH-WLNDFMDLSA-N. The full InChI is InChI=1S/C24H35NO10/c1-8-15(5)31-22(29)33-19-11-10-18(12-20(19)34-23(30)32-16(6)9-2)13-24(21(27)28,25-14(3)4)35-17(7)26/h10-12,14-16,25H,8-9,13H2,1-7H3,(H,27,28)/t15?,16?,24-/m0/s1.

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

(2S)-2-acetyloxy-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid has a molecular weight of 497.54 g/mol, XLogP of 4.20, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetyloxy-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 66942361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).