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

C21H22F4N2O6 — CID 138480171

IUPAC(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C21H22F4N2O6/c22-12-7-13(23)18(25)19(17(12)24)33-9-15(28)14(8-16(29)30)26-20(31)10-3-5-27(6-4-10)21(32)11-1-2-11/h7,10-11,14H,1-6,8-9H2,(H,26,31)(H,29,30)/t14-/m0/s1
InChIKeyFULBBCGNZPIDAZ-AWEZNQCLSA-N
MW474.41 g/mol
LogP1.80
Rot. Bonds9

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

(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480171) has the molecular formula C21H22F4N2O6 and a molecular weight of 474.41 g/mol. Its IUPAC name is (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID138480171
Molecular FormulaC21H22F4N2O6
Molecular Weight474.41 g/mol
Exact Mass474.14
IUPAC Name(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C21H22F4N2O6/c22-12-7-13(23)18(25)19(17(12)24)33-9-15(28)14(8-16(29)30)26-20(31)10-3-5-27(6-4-10)21(32)11-1-2-11/h7,10-11,14H,1-6,8-9H2,(H,26,31)(H,29,30)/t14-/m0/s1
InChIKeyFULBBCGNZPIDAZ-AWEZNQCLSA-N
XLogP1.80
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 51.80
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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Related Compounds

(3S)-3-[[(2S)-3-methyl-2-[[2-(methylamino)-2-oxoacetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 44323897
(3S)-3-[(1-benzoylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480059
(3S)-3-[[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480060
(3S)-3-[[1-(2-tert-butylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480076
(3S)-3-[[1-(2-methoxyphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480108
(3S)-3-[(1-cyclopentyloxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480158
(3S)-3-[[1-(cyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480172
(3S)-3-[[1-(2-chlorophenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480178
(3S)-3-[[1-(2-methylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480241
(3S)-3-[[1-(4-chlorophenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480283
(3S)-3-[[1-(4,4-difluorocyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480291
(3S)-3-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480330

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480171) is (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is FULBBCGNZPIDAZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22F4N2O6/c22-12-7-13(23)18(25)19(17(12)24)33-9-15(28)14(8-16(29)30)26-20(31)10-3-5-27(6-4-10)21(32)11-1-2-11/h7,10-11,14H,1-6,8-9H2,(H,26,31)(H,29,30)/t14-/m0/s1.
What are the key properties of (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 474.41 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).