(3S)-3-[[1-(1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid

C22H22F3N3O7 — CID 160745306

IUPAC(3S)-3-[[1-(1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
SMILESCc1cc(F)c(F)c(OCC(=O)[C@H](CC(=O)O)NC(=O)C2CCN(C(=O)c3ccon3)CC2)c1F
InChIInChI=1S/C22H22F3N3O7/c1-11-8-13(23)19(25)20(18(11)24)34-10-16(29)15(9-17(30)31)26-21(32)12-2-5-28(6-3-12)22(33)14-4-7-35-27-14/h4,7-8,12,15H,2-3,5-6,9-10H2,1H3,(H,26,32)(H,30,31)/t15-/m0/s1
InChIKeyRZTCKVUZMQJXJW-HNNXBMFYSA-N
MW497.43 g/mol
LogP1.86
Rot. Bonds9

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

(3S)-3-[[1-(1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid (PubChem CID 160745306) has the molecular formula C22H22F3N3O7 and a molecular weight of 497.43 g/mol. Its IUPAC name is (3S)-3-[[1-(1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
PubChem CID160745306
Molecular FormulaC22H22F3N3O7
Molecular Weight497.43 g/mol
Exact Mass497.14
IUPAC Name(3S)-3-[[1-(1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
SMILESCc1cc(F)c(F)c(OCC(=O)[C@H](CC(=O)O)NC(=O)C2CCN(C(=O)c3ccon3)CC2)c1F
InChIInChI=1S/C22H22F3N3O7/c1-11-8-13(23)19(25)20(18(11)24)34-10-16(29)15(9-17(30)31)26-21(32)12-2-5-28(6-3-12)22(33)14-4-7-35-27-14/h4,7-8,12,15H,2-3,5-6,9-10H2,1H3,(H,26,32)(H,30,31)/t15-/m0/s1
InChIKeyRZTCKVUZMQJXJW-HNNXBMFYSA-N
XLogP1.86
TPSA139.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-(cyclopentanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480333
(3S)-3-[[1-[2-(2-cyclopentylethylamino)-2-oxoacetyl]azepane-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
CID 138480227
(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
(3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480242
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-methoxyphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480108
(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
2-methylpropyl (3S)-4-oxo-3-[[1-(pyrimidine-2-carbonyl)piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 138617120
(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
2-methylpropyl (3S)-3-[[1-(1,2-benzoxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 138616722
(3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480183

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?
The IUPAC name of (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) is (3S)-3-[[1-(1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[1-(1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[1-(1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid is Cc1cc(F)c(F)c(OCC(=O)[C@H](CC(=O)O)NC(=O)C2CCN(C(=O)c3ccon3)CC2)c1F.
What is the InChIKey of (3S)-3-[[1-(1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?
The InChIKey is RZTCKVUZMQJXJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22F3N3O7/c1-11-8-13(23)19(25)20(18(11)24)34-10-16(29)15(9-17(30)31)26-21(32)12-2-5-28(6-3-12)22(33)14-4-7-35-27-14/h4,7-8,12,15H,2-3,5-6,9-10H2,1H3,(H,26,32)(H,30,31)/t15-/m0/s1.
What are the key properties of (3S)-3-[[1-(1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?
(3S)-3-[[1-(1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid has a molecular weight of 497.43 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid is sourced from PubChem (CID 160745306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).