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

C25H24F4N2O7 — CID 138480242

IUPAC(3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCN(C(=O)OCc2ccccc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C25H24F4N2O7/c26-16-10-17(27)22(29)23(21(16)28)37-13-19(32)18(11-20(33)34)30-24(35)15-6-8-31(9-7-15)25(36)38-12-14-4-2-1-3-5-14/h1-5,10,15,18H,6-9,11-13H2,(H,30,35)(H,33,34)/t18-/m0/s1
InChIKeyITTCUKONTKXORX-SFHVURJKSA-N
MW540.47 g/mol
LogP3.20
Rot. Bonds10

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

(3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480242) has the molecular formula C25H24F4N2O7 and a molecular weight of 540.47 g/mol. Its IUPAC name is (3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID138480242
Molecular FormulaC25H24F4N2O7
Molecular Weight540.47 g/mol
Exact Mass540.15
IUPAC Name(3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCN(C(=O)OCc2ccccc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C25H24F4N2O7/c26-16-10-17(27)22(29)23(21(16)28)37-13-19(32)18(11-20(33)34)30-24(35)15-6-8-31(9-7-15)25(36)38-12-14-4-2-1-3-5-14/h1-5,10,15,18H,6-9,11-13H2,(H,30,35)(H,33,34)/t18-/m0/s1
InChIKeyITTCUKONTKXORX-SFHVURJKSA-N
XLogP3.20
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid with MolForge

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Related Compounds

(3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
CID 160685545
(3S)-3-[[1-(2-methoxyphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480108
(3S)-3-[[1-(cyclopentanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480333
(3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
CID 158437332
3-[[1-[2-(cyclopentylmethylamino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 145399512
(3S)-3-[[1-[2-(4-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480119
(3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480183
2-methylpropyl (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 138616913
2-methylpropyl (3S)-4-oxo-3-[[1-(pyrimidine-2-carbonyl)piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 138617120
(3S)-3-[[1-(1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
CID 160745306
(3S)-3-[[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
CID 159865169
3-[[(6R)-4-oxaldehydoyl-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480153

Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480242) is (3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=C(O)C[C@H](NC(=O)C1CCN(C(=O)OCc2ccccc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is ITTCUKONTKXORX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24F4N2O7/c26-16-10-17(27)22(29)23(21(16)28)37-13-19(32)18(11-20(33)34)30-24(35)15-6-8-31(9-7-15)25(36)38-12-14-4-2-1-3-5-14/h1-5,10,15,18H,6-9,11-13H2,(H,30,35)(H,33,34)/t18-/m0/s1.
What are the key properties of (3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 540.47 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).