(4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-7-oxo-6-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]heptanoic acid

C21H24F3NO8 — CID 101069642

About (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-7-oxo-6-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]heptanoic acid

(4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-7-oxo-6-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]heptanoic acid (PubChem CID 101069642) has the molecular formula C21H24F3NO8 and a molecular weight of 475.42 g/mol. Its IUPAC name is (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-7-oxo-6-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]heptanoic acid.

Molecular Properties

• Compound Name: (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-7-oxo-6-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]heptanoic acid
• PubChem CID: 101069642
• Molecular Formula: C21H24F3NO8
• Molecular Weight: 475.42 g/mol
• Exact Mass: 475.15
• IUPAC Name: (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-7-oxo-6-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]heptanoic acid
• SMILES: C=C(C[C@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1ccccc1)C(=O)OC)C(=O)O
• InChI: InChI=1S/C21H24F3NO8/c1-12(16(26)27)10-20(31,19(30)33-4)11-15(17(28)32-3)25(18(29)21(22,23)24)13(2)14-8-6-5-7-9-14/h5-9,13,15,31H,1,10-11H2,2-4H3,(H,26,27)/t13-,15+,20+/m1/s1
• InChIKey: AETONJDXKSQROR-AFBRZQFHSA-N
• XLogP: 2.01
• TPSA: 130.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.42
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-7-oxo-6-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]heptanoic acid?

The IUPAC name of (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-7-oxo-6-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]heptanoic acid (CID 101069642) is (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-7-oxo-6-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]heptanoic acid.

What is the SMILES notation for (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-7-oxo-6-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]heptanoic acid?

The canonical SMILES for (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-7-oxo-6-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]heptanoic acid is C=C(C[C@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1ccccc1)C(=O)OC)C(=O)O.

What is the InChIKey of (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-7-oxo-6-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]heptanoic acid?

The InChIKey is AETONJDXKSQROR-AFBRZQFHSA-N. The full InChI is InChI=1S/C21H24F3NO8/c1-12(16(26)27)10-20(31,19(30)33-4)11-15(17(28)32-3)25(18(29)21(22,23)24)13(2)14-8-6-5-7-9-14/h5-9,13,15,31H,1,10-11H2,2-4H3,(H,26,27)/t13-,15+,20+/m1/s1.

What are the key properties of (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-7-oxo-6-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]heptanoic acid?

(4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-7-oxo-6-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]heptanoic acid has a molecular weight of 475.42 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-7-oxo-6-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]heptanoic acid is sourced from PubChem (CID 101069642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).