3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

C16H20N2O5 — CID 135116460

IUPAC3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(-c2onc(N[C@H](CO)C(C)C)c2C(=O)O)cc1
InChIInChI=1S/C16H20N2O5/c1-9(2)12(8-19)17-15-13(16(20)21)14(23-18-15)10-4-6-11(22-3)7-5-10/h4-7,9,12,19H,8H2,1-3H3,(H,17,18)(H,20,21)/t12-/m1/s1
InChIKeyHYMNCFNOEBPNBS-GFCCVEGCSA-N
MW320.35 g/mol
LogP2.48
Rot. Bonds7

About 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 135116460) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID135116460
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(-c2onc(N[C@H](CO)C(C)C)c2C(=O)O)cc1
InChIInChI=1S/C16H20N2O5/c1-9(2)12(8-19)17-15-13(16(20)21)14(23-18-15)10-4-6-11(22-3)7-5-10/h4-7,9,12,19H,8H2,1-3H3,(H,17,18)(H,20,21)/t12-/m1/s1
InChIKeyHYMNCFNOEBPNBS-GFCCVEGCSA-N
XLogP2.48
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid with MolForge

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Related Compounds

3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135117861
3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 163313532
acetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid
CID 154916482
(2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol
CID 95562723
(2R)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol
CID 95562724
5-(4-methoxyphenyl)-3-[2-(oxolan-3-yl)ethylamino]-1,2-oxazole-4-carboxylic acid
CID 163315225
5-(4-methoxyphenyl)-3-(morpholin-2-ylmethylamino)-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 154916034
5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid
CID 163312548
5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxylic acid
CID 139598398
3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135113101
2-[(1-hydroxy-3-methylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carboxylic acid
CID 79249523
2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol
CID 171989257

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (CID 135116460) is 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is COc1ccc(-c2onc(N[C@H](CO)C(C)C)c2C(=O)O)cc1.
What is the InChIKey of 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is HYMNCFNOEBPNBS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-9(2)12(8-19)17-15-13(16(20)21)14(23-18-15)10-4-6-11(22-3)7-5-10/h4-7,9,12,19H,8H2,1-3H3,(H,17,18)(H,20,21)/t12-/m1/s1.
What are the key properties of 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 135116460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).