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

C27H41NO10 — CID 66947578

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

(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid (PubChem CID 66947578) has the molecular formula C27H41NO10 and a molecular weight of 539.62 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid
• PubChem CID: 66947578
• Molecular Formula: C27H41NO10
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.27
• IUPAC Name: (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid
• SMILES: CCC(C)N[C@@](Cc1ccc(OC(=O)OC(C)C)c(OC(=O)OC(C)C)c1)(OC(=O)C(C)(C)CC)C(=O)O
• InChI: InChI=1S/C27H41NO10/c1-10-18(7)28-27(22(29)30,38-23(31)26(8,9)11-2)15-19-12-13-20(36-24(32)34-16(3)4)21(14-19)37-25(33)35-17(5)6/h12-14,16-18,28H,10-11,15H2,1-9H3,(H,29,30)/t18?,27-/m0/s1
• InChIKey: LKCKASJVWBVQPQ-UEEDVJNSSA-N
• XLogP: 5.23
• TPSA: 146.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	5.23
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)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid (CID 66947578) is (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid.

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

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

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

The InChIKey is LKCKASJVWBVQPQ-UEEDVJNSSA-N. The full InChI is InChI=1S/C27H41NO10/c1-10-18(7)28-27(22(29)30,38-23(31)26(8,9)11-2)15-19-12-13-20(36-24(32)34-16(3)4)21(14-19)37-25(33)35-17(5)6/h12-14,16-18,28H,10-11,15H2,1-9H3,(H,29,30)/t18?,27-/m0/s1.

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

(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid has a molecular weight of 539.62 g/mol, XLogP of 5.23, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid is sourced from PubChem (CID 66947578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).