18-[[(1S)-1-carboxy-4-oxo-4-(propan-2-ylamino)butyl]amino]-18-oxooctadecanoic acid;methanethioic S-acid

C27H50N2O7S — CID 171814319

About 18-[[(1S)-1-carboxy-4-oxo-4-(propan-2-ylamino)butyl]amino]-18-oxooctadecanoic acid;methanethioic S-acid

18-[[(1S)-1-carboxy-4-oxo-4-(propan-2-ylamino)butyl]amino]-18-oxooctadecanoic acid;methanethioic S-acid (PubChem CID 171814319) has the molecular formula C27H50N2O7S and a molecular weight of 546.77 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-oxo-4-(propan-2-ylamino)butyl]amino]-18-oxooctadecanoic acid;methanethioic S-acid.

Molecular Properties

• Compound Name: 18-[[(1S)-1-carboxy-4-oxo-4-(propan-2-ylamino)butyl]amino]-18-oxooctadecanoic acid;methanethioic S-acid
• PubChem CID: 171814319
• Molecular Formula: C27H50N2O7S
• Molecular Weight: 546.77 g/mol
• Exact Mass: 546.33
• IUPAC Name: 18-[[(1S)-1-carboxy-4-oxo-4-(propan-2-ylamino)butyl]amino]-18-oxooctadecanoic acid;methanethioic S-acid
• SMILES: CC(C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.O=CS
• InChI: InChI=1S/C26H48N2O6.CH2OS/c1-21(2)27-24(30)20-19-22(26(33)34)28-23(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-25(31)32;2-1-3/h21-22H,3-20H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)(H,33,34);1H,(H,2,3)/t22-;/m0./s1
• InChIKey: KWBFHMARJHIAAA-FTBISJDPSA-N
• XLogP: 5.29
• TPSA: 149.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.77
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-4-oxo-4-(propan-2-ylamino)butyl]amino]-18-oxooctadecanoic acid;methanethioic S-acid?

The IUPAC name of 18-[[(1S)-1-carboxy-4-oxo-4-(propan-2-ylamino)butyl]amino]-18-oxooctadecanoic acid;methanethioic S-acid (CID 171814319) is 18-[[(1S)-1-carboxy-4-oxo-4-(propan-2-ylamino)butyl]amino]-18-oxooctadecanoic acid;methanethioic S-acid.

What is the SMILES notation for 18-[[(1S)-1-carboxy-4-oxo-4-(propan-2-ylamino)butyl]amino]-18-oxooctadecanoic acid;methanethioic S-acid?

The canonical SMILES for 18-[[(1S)-1-carboxy-4-oxo-4-(propan-2-ylamino)butyl]amino]-18-oxooctadecanoic acid;methanethioic S-acid is CC(C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.O=CS.

What is the InChIKey of 18-[[(1S)-1-carboxy-4-oxo-4-(propan-2-ylamino)butyl]amino]-18-oxooctadecanoic acid;methanethioic S-acid?

The InChIKey is KWBFHMARJHIAAA-FTBISJDPSA-N. The full InChI is InChI=1S/C26H48N2O6.CH2OS/c1-21(2)27-24(30)20-19-22(26(33)34)28-23(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-25(31)32;2-1-3/h21-22H,3-20H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)(H,33,34);1H,(H,2,3)/t22-;/m0./s1.

What are the key properties of 18-[[(1S)-1-carboxy-4-oxo-4-(propan-2-ylamino)butyl]amino]-18-oxooctadecanoic acid;methanethioic S-acid?

18-[[(1S)-1-carboxy-4-oxo-4-(propan-2-ylamino)butyl]amino]-18-oxooctadecanoic acid;methanethioic S-acid has a molecular weight of 546.77 g/mol, XLogP of 5.29, 23 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-1-carboxy-4-oxo-4-(propan-2-ylamino)butyl]amino]-18-oxooctadecanoic acid;methanethioic S-acid is sourced from PubChem (CID 171814319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).