(3S)-3-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C21H24F4N2O6 — CID 138480330

IUPAC(3S)-3-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1
InChIInChI=1S/C21H24F4N2O6/c1-10(2)21(32)27-5-3-11(4-6-27)20(31)26-14(8-16(29)30)15(28)9-33-19-17(24)12(22)7-13(23)18(19)25/h7,10-11,14H,3-6,8-9H2,1-2H3,(H,26,31)(H,29,30)/t14-/m0/s1
InChIKeyYPNVHQANRSKMGX-AWEZNQCLSA-N
MW476.42 g/mol
LogP2.05
Rot. Bonds9

About (3S)-3-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480330) has the molecular formula C21H24F4N2O6 and a molecular weight of 476.42 g/mol. Its IUPAC name is (3S)-3-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID138480330
Molecular FormulaC21H24F4N2O6
Molecular Weight476.42 g/mol
Exact Mass476.16
IUPAC Name(3S)-3-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1
InChIInChI=1S/C21H24F4N2O6/c1-10(2)21(32)27-5-3-11(4-6-27)20(31)26-14(8-16(29)30)15(28)9-33-19-17(24)12(22)7-13(23)18(19)25/h7,10-11,14H,3-6,8-9H2,1-2H3,(H,26,31)(H,29,30)/t14-/m0/s1
InChIKeyYPNVHQANRSKMGX-AWEZNQCLSA-N
XLogP2.05
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480330) is (3S)-3-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1.
What is the InChIKey of (3S)-3-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is YPNVHQANRSKMGX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24F4N2O6/c1-10(2)21(32)27-5-3-11(4-6-27)20(31)26-14(8-16(29)30)15(28)9-33-19-17(24)12(22)7-13(23)18(19)25/h7,10-11,14H,3-6,8-9H2,1-2H3,(H,26,31)(H,29,30)/t14-/m0/s1.
What are the key properties of (3S)-3-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 476.42 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).