(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid

C30H55NO7 — CID 121333070

About (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid

(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid (PubChem CID 121333070) has the molecular formula C30H55NO7 and a molecular weight of 541.77 g/mol. Its IUPAC name is (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 121333070
• Molecular Formula: C30H55NO7
• Molecular Weight: 541.77 g/mol
• Exact Mass: 541.40
• IUPAC Name: (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H55NO7/c1-29(2,3)37-27(35)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-25(32)31-24(23-26(33)34)28(36)38-30(4,5)6/h24H,7-23H2,1-6H3,(H,31,32)(H,33,34)/t24-/m0/s1
• InChIKey: YSGDGXOPEQQHSA-DEOSSOPVSA-N
• XLogP: 6.87
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.77
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid (CID 121333070) is (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid?

The InChIKey is YSGDGXOPEQQHSA-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H55NO7/c1-29(2,3)37-27(35)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-25(32)31-24(23-26(33)34)28(36)38-30(4,5)6/h24H,7-23H2,1-6H3,(H,31,32)(H,33,34)/t24-/m0/s1.

What are the key properties of (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid has a molecular weight of 541.77 g/mol, XLogP of 6.87, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 121333070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).