18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C30H51N3O11 — CID 166930578

About 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 166930578) has the molecular formula C30H51N3O11 and a molecular weight of 629.75 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 166930578
• Molecular Formula: C30H51N3O11
• Molecular Weight: 629.75 g/mol
• Exact Mass: 629.35
• IUPAC Name: 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C30H51N3O11/c34-24(31-21-28(39)40)19-17-22(29(41)42)33-26(36)20-18-23(30(43)44)32-25(35)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-27(37)38/h22-23H,1-21H2,(H,31,34)(H,32,35)(H,33,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)/t22-,23-/m0/s1
• InChIKey: HZJCJHKXTQLOPM-GOTSBHOMSA-N
• XLogP: 3.21
• TPSA: 236.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 166930578) is 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is HZJCJHKXTQLOPM-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H51N3O11/c34-24(31-21-28(39)40)19-17-22(29(41)42)33-26(36)20-18-23(30(43)44)32-25(35)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-27(37)38/h22-23H,1-21H2,(H,31,34)(H,32,35)(H,33,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)/t22-,23-/m0/s1.

What are the key properties of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 629.75 g/mol, XLogP of 3.21, 29 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 166930578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).