(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid

C29H45NO9 — CID 66950779

About (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid

(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid (PubChem CID 66950779) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid
• PubChem CID: 66950779
• Molecular Formula: C29H45NO9
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.31
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid
• SMILES: CC(C)OC(=O)OC(C)C(C)C(c1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C29H45NO9/c1-16(2)36-27(35)37-18(4)17(3)24(25(30)26(33)34)19-11-12-20(38-22(31)14-28(5,6)7)21(13-19)39-23(32)15-29(8,9)10/h11-13,16-18,24-25H,14-15,30H2,1-10H3,(H,33,34)/t17?,18?,24?,25-/m0/s1
• InChIKey: PYFWWEVQJLSILH-CQGPWWNESA-N
• XLogP: 5.45
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid (CID 66950779) is (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid is CC(C)OC(=O)OC(C)C(C)C(c1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid?

The InChIKey is PYFWWEVQJLSILH-CQGPWWNESA-N. The full InChI is InChI=1S/C29H45NO9/c1-16(2)36-27(35)37-18(4)17(3)24(25(30)26(33)34)19-11-12-20(38-22(31)14-28(5,6)7)21(13-19)39-23(32)15-29(8,9)10/h11-13,16-18,24-25H,14-15,30H2,1-10H3,(H,33,34)/t17?,18?,24?,25-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid?

(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid has a molecular weight of 551.68 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid is sourced from PubChem (CID 66950779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).