(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C22H17F6N3O7 — CID 44570304

IUPAC(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@H](NC(=O)C(=O)Nc1c(F)cccc1F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H17F6N3O7/c1-8(29-21(36)22(37)31-18-9(23)3-2-4-10(18)24)20(35)30-13(6-15(33)34)14(32)7-38-19-16(27)11(25)5-12(26)17(19)28/h2-5,8,13H,6-7H2,1H3,(H,29,36)(H,30,35)(H,31,37)(H,33,34)/t8-,13-/m0/s1
InChIKeyVMPUKWSLCRUGSR-SDBXPKJASA-N
MW549.38 g/mol
LogP1.57
Rot. Bonds10

About (3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 44570304) has the molecular formula C22H17F6N3O7 and a molecular weight of 549.38 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID44570304
Molecular FormulaC22H17F6N3O7
Molecular Weight549.38 g/mol
Exact Mass549.10
IUPAC Name(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@H](NC(=O)C(=O)Nc1c(F)cccc1F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H17F6N3O7/c1-8(29-21(36)22(37)31-18-9(23)3-2-4-10(18)24)20(35)30-13(6-15(33)34)14(32)7-38-19-16(27)11(25)5-12(26)17(19)28/h2-5,8,13H,6-7H2,1H3,(H,29,36)(H,30,35)(H,31,37)(H,33,34)/t8-,13-/m0/s1
InChIKeyVMPUKWSLCRUGSR-SDBXPKJASA-N
XLogP1.57
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.38
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 44570304) is (3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is C[C@H](NC(=O)C(=O)Nc1c(F)cccc1F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is VMPUKWSLCRUGSR-SDBXPKJASA-N. The full InChI is InChI=1S/C22H17F6N3O7/c1-8(29-21(36)22(37)31-18-9(23)3-2-4-10(18)24)20(35)30-13(6-15(33)34)14(32)7-38-19-16(27)11(25)5-12(26)17(19)28/h2-5,8,13H,6-7H2,1H3,(H,29,36)(H,30,35)(H,31,37)(H,33,34)/t8-,13-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 549.38 g/mol, XLogP of 1.57, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 44570304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).