(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid

C29H45NO9 — CID 66949733

About (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid

(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid (PubChem CID 66949733) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
• PubChem CID: 66949733
• Molecular Formula: C29H45NO9
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.31
• IUPAC Name: (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
• SMILES: CCC(C)N[C@@](Cc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1)(OC(=O)OC(C)C)C(=O)O
• InChI: InChI=1S/C29H45NO9/c1-9-21(8)30-29(27(33)34,39-28(35)36-20(6)7)17-22-12-13-23(37-25(31)14-10-18(2)3)24(16-22)38-26(32)15-11-19(4)5/h12-13,16,18-21,30H,9-11,14-15,17H2,1-8H3,(H,33,34)/t21?,29-/m0/s1
• InChIKey: LYHPUOHQNDXUJF-TXMUIZFDSA-N
• XLogP: 5.64
• TPSA: 137.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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(4-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid (CID 66949733) is (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid.

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

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

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

The InChIKey is LYHPUOHQNDXUJF-TXMUIZFDSA-N. The full InChI is InChI=1S/C29H45NO9/c1-9-21(8)30-29(27(33)34,39-28(35)36-20(6)7)17-22-12-13-23(37-25(31)14-10-18(2)3)24(16-22)38-26(32)15-11-19(4)5/h12-13,16,18-21,30H,9-11,14-15,17H2,1-8H3,(H,33,34)/t21?,29-/m0/s1.

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

(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid has a molecular weight of 551.68 g/mol, XLogP of 5.64, 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(4-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid is sourced from PubChem (CID 66949733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).