(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid

C27H41NO11 — CID 66949069

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

(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid (PubChem CID 66949069) has the molecular formula C27H41NO11 and a molecular weight of 555.62 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
• PubChem CID: 66949069
• Molecular Formula: C27H41NO11
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.27
• IUPAC Name: (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
• SMILES: CCC(C)COC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)OC)C(=O)O)cc1OC(=O)OCC(C)CC
• InChI: InChI=1S/C27H41NO11/c1-8-17(4)15-35-25(32)37-21-12-11-20(13-22(21)38-26(33)36-16-18(5)9-2)14-27(23(29)30,28-19(6)10-3)39-24(31)34-7/h11-13,17-19,28H,8-10,14-16H2,1-7H3,(H,29,30)/t17?,18?,19?,27-/m0/s1
• InChIKey: QHUFFSMPWFYXDF-GEOMKJBESA-N
• XLogP: 5.30
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid (CID 66949069) is (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid.

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

The canonical SMILES for (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid is CCC(C)COC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)OC)C(=O)O)cc1OC(=O)OCC(C)CC.

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

The InChIKey is QHUFFSMPWFYXDF-GEOMKJBESA-N. The full InChI is InChI=1S/C27H41NO11/c1-8-17(4)15-35-25(32)37-21-12-11-20(13-22(21)38-26(33)36-16-18(5)9-2)14-27(23(29)30,28-19(6)10-3)39-24(31)34-7/h11-13,17-19,28H,8-10,14-16H2,1-7H3,(H,29,30)/t17?,18?,19?,27-/m0/s1.

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

(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid has a molecular weight of 555.62 g/mol, XLogP of 5.30, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid is sourced from PubChem (CID 66949069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).