(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-butoxycarbonyloxypropanoic acid

C28H43NO9 — CID 66951714

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

(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-butoxycarbonyloxypropanoic acid (PubChem CID 66951714) 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-butoxycarbonyloxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-butoxycarbonyloxypropanoic acid
• PubChem CID: 66951714
• 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-butoxycarbonyloxypropanoic acid
• SMILES: CCCCOC(=O)O[C@](Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)(NC(C)CC)C(=O)O
• InChI: InChI=1S/C28H43NO9/c1-8-10-13-35-27(34)38-28(26(32)33,29-20(7)9-2)17-21-11-12-22(36-24(30)14-18(3)4)23(16-21)37-25(31)15-19(5)6/h11-12,16,18-20,29H,8-10,13-15,17H2,1-7H3,(H,32,33)/t20?,28-/m0/s1
• InChIKey: QCXZVOYWZWFNEZ-GPIXMLASSA-N
• XLogP: 5.25
• TPSA: 137.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• 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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxycarbonyloxypropanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-butoxycarbonyloxypropanoic acid (CID 66951714) is (2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-butoxycarbonyloxypropanoic acid.

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

The canonical SMILES for (2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-butoxycarbonyloxypropanoic acid is CCCCOC(=O)O[C@](Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)(NC(C)CC)C(=O)O.

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

The InChIKey is QCXZVOYWZWFNEZ-GPIXMLASSA-N. The full InChI is InChI=1S/C28H43NO9/c1-8-10-13-35-27(34)38-28(26(32)33,29-20(7)9-2)17-21-11-12-22(36-24(30)14-18(3)4)23(16-21)37-25(31)15-19(5)6/h11-12,16,18-20,29H,8-10,13-15,17H2,1-7H3,(H,32,33)/t20?,28-/m0/s1.

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

(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-butoxycarbonyloxypropanoic acid has a molecular weight of 537.65 g/mol, XLogP of 5.25, 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-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-butoxycarbonyloxypropanoic acid is sourced from PubChem (CID 66951714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).