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

C29H45NO8 — CID 66951460

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

(2S)-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-butanoyloxy-2-(butan-2-ylamino)propanoic acid (PubChem CID 66951460) has the molecular formula C29H45NO8 and a molecular weight of 535.68 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-butanoyloxy-2-(butan-2-ylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-butanoyloxy-2-(butan-2-ylamino)propanoic acid
• PubChem CID: 66951460
• Molecular Formula: C29H45NO8
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.31
• IUPAC Name: (2S)-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-butanoyloxy-2-(butan-2-ylamino)propanoic acid
• SMILES: CCCC(=O)O[C@](Cc1ccc(OC(=O)C(C)(C)CC)c(OC(=O)C(C)(C)CC)c1)(NC(C)CC)C(=O)O
• InChI: InChI=1S/C29H45NO8/c1-10-14-23(31)38-29(24(32)33,30-19(5)11-2)18-20-15-16-21(36-25(34)27(6,7)12-3)22(17-20)37-26(35)28(8,9)13-4/h15-17,19,30H,10-14,18H2,1-9H3,(H,32,33)/t19?,29-/m0/s1
• InChIKey: IWWAMCIOMAIMFC-NEFVBLPJSA-N
• XLogP: 5.42
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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(2,2-dimethylbutanoyloxy)phenyl]-2-butanoyloxy-2-(butan-2-ylamino)propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-butanoyloxy-2-(butan-2-ylamino)propanoic acid (CID 66951460) is (2S)-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-butanoyloxy-2-(butan-2-ylamino)propanoic acid.

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

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

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

The InChIKey is IWWAMCIOMAIMFC-NEFVBLPJSA-N. The full InChI is InChI=1S/C29H45NO8/c1-10-14-23(31)38-29(24(32)33,30-19(5)11-2)18-20-15-16-21(36-25(34)27(6,7)12-3)22(17-20)37-26(35)28(8,9)13-4/h15-17,19,30H,10-14,18H2,1-9H3,(H,32,33)/t19?,29-/m0/s1.

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

(2S)-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-butanoyloxy-2-(butan-2-ylamino)propanoic acid has a molecular weight of 535.68 g/mol, XLogP of 5.42, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-butanoyloxy-2-(butan-2-ylamino)propanoic acid is sourced from PubChem (CID 66951460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).