3-[[(2S)-2-[[2-[4-(fluoromethoxy)anilino]-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C25H24F5N3O8 — CID 88562465

IUPAC3-[[(2S)-2-[[2-[4-(fluoromethoxy)anilino]-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)[C@H](NC(=O)C(=O)Nc1ccc(OCF)cc1)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C25H24F5N3O8/c1-11(2)21(33-25(39)24(38)31-12-3-5-13(6-4-12)41-10-26)23(37)32-16(8-18(35)36)17(34)9-40-22-19(29)14(27)7-15(28)20(22)30/h3-7,11,16,21H,8-10H2,1-2H3,(H,31,38)(H,32,37)(H,33,39)(H,35,36)/t16?,21-/m0/s1
InChIKeyGSORWGRYRSFBIB-MRNPHLECSA-N
MW589.47 g/mol
LogP2.24
Rot. Bonds13

About 3-[[(2S)-2-[[2-[4-(fluoromethoxy)anilino]-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

3-[[(2S)-2-[[2-[4-(fluoromethoxy)anilino]-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 88562465) has the molecular formula C25H24F5N3O8 and a molecular weight of 589.47 g/mol. Its IUPAC name is 3-[[(2S)-2-[[2-[4-(fluoromethoxy)anilino]-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[[2-[4-(fluoromethoxy)anilino]-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID88562465
Molecular FormulaC25H24F5N3O8
Molecular Weight589.47 g/mol
Exact Mass589.15
IUPAC Name3-[[(2S)-2-[[2-[4-(fluoromethoxy)anilino]-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)[C@H](NC(=O)C(=O)Nc1ccc(OCF)cc1)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C25H24F5N3O8/c1-11(2)21(33-25(39)24(38)31-12-3-5-13(6-4-12)41-10-26)23(37)32-16(8-18(35)36)17(34)9-40-22-19(29)14(27)7-15(28)20(22)30/h3-7,11,16,21H,8-10H2,1-2H3,(H,31,38)(H,32,37)(H,33,39)(H,35,36)/t16?,21-/m0/s1
InChIKeyGSORWGRYRSFBIB-MRNPHLECSA-N
XLogP2.24
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.47
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[2-[4-(fluoromethoxy)anilino]-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of 3-[[(2S)-2-[[2-[4-(fluoromethoxy)anilino]-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 88562465) is 3-[[(2S)-2-[[2-[4-(fluoromethoxy)anilino]-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[[2-[4-(fluoromethoxy)anilino]-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for 3-[[(2S)-2-[[2-[4-(fluoromethoxy)anilino]-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)[C@H](NC(=O)C(=O)Nc1ccc(OCF)cc1)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 3-[[(2S)-2-[[2-[4-(fluoromethoxy)anilino]-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is GSORWGRYRSFBIB-MRNPHLECSA-N. The full InChI is InChI=1S/C25H24F5N3O8/c1-11(2)21(33-25(39)24(38)31-12-3-5-13(6-4-12)41-10-26)23(37)32-16(8-18(35)36)17(34)9-40-22-19(29)14(27)7-15(28)20(22)30/h3-7,11,16,21H,8-10H2,1-2H3,(H,31,38)(H,32,37)(H,33,39)(H,35,36)/t16?,21-/m0/s1.
What are the key properties of 3-[[(2S)-2-[[2-[4-(fluoromethoxy)anilino]-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
3-[[(2S)-2-[[2-[4-(fluoromethoxy)anilino]-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 589.47 g/mol, XLogP of 2.24, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[2-[4-(fluoromethoxy)anilino]-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 88562465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).