5-methyl-3-[3-[[[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]methyl]phenyl]-1,2-oxazole-4-carboxylic acid

C20H24N2O6 — CID 69455924

IUPAC5-methyl-3-[3-[[[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]methyl]phenyl]-1,2-oxazole-4-carboxylic acid
SMILESCc1onc(-c2cccc(CNC(=O)[C@H](C)C(=O)OC(C)(C)C)c2)c1C(=O)O
InChIInChI=1S/C20H24N2O6/c1-11(19(26)27-20(3,4)5)17(23)21-10-13-7-6-8-14(9-13)16-15(18(24)25)12(2)28-22-16/h6-9,11H,10H2,1-5H3,(H,21,23)(H,24,25)/t11-/m0/s1
InChIKeySKYMCIRFGVHHRD-NSHDSACASA-N
MW388.42 g/mol
LogP2.94
Rot. Bonds6

About 5-methyl-3-[3-[[[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]methyl]phenyl]-1,2-oxazole-4-carboxylic acid

5-methyl-3-[3-[[[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]methyl]phenyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 69455924) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is 5-methyl-3-[3-[[[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]methyl]phenyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[3-[[[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]methyl]phenyl]-1,2-oxazole-4-carboxylic acid
PubChem CID69455924
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Name5-methyl-3-[3-[[[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]methyl]phenyl]-1,2-oxazole-4-carboxylic acid
SMILESCc1onc(-c2cccc(CNC(=O)[C@H](C)C(=O)OC(C)(C)C)c2)c1C(=O)O
InChIInChI=1S/C20H24N2O6/c1-11(19(26)27-20(3,4)5)17(23)21-10-13-7-6-8-14(9-13)16-15(18(24)25)12(2)28-22-16/h6-9,11H,10H2,1-5H3,(H,21,23)(H,24,25)/t11-/m0/s1
InChIKeySKYMCIRFGVHHRD-NSHDSACASA-N
XLogP2.94
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-methyl-3-[3-[[[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]methyl]phenyl]-1,2-oxazole-4-carboxylic acid with MolForge

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Related Compounds

3-[[[(2S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 99775891
5-methyl-3-(3-phenoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 100802083
tert-butyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 10753766
N-[[3-(methanesulfonamidomethyl)phenyl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 167854783
5-methyl-3-phenyl-N-[(4-propan-2-yloxyphenyl)methyl]-1,2-oxazole-4-carboxamide
CID 134054985
5-methyl-3-phenyl-N-(4-phenylbutan-2-yl)-1,2-oxazole-4-carboxamide
CID 2915253
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
3-(3-fluorophenyl)-5-methyl-N-[(4-methylphenyl)methyl]-1,2-oxazole-4-carboxamide
CID 50805643
3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229
3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid
CID 61161892
ethyl 2-methyl-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 58009613

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-[[[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]methyl]phenyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-methyl-3-[3-[[[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]methyl]phenyl]-1,2-oxazole-4-carboxylic acid (CID 69455924) is 5-methyl-3-[3-[[[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]methyl]phenyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[3-[[[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]methyl]phenyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-[3-[[[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]methyl]phenyl]-1,2-oxazole-4-carboxylic acid is Cc1onc(-c2cccc(CNC(=O)[C@H](C)C(=O)OC(C)(C)C)c2)c1C(=O)O.
What is the InChIKey of 5-methyl-3-[3-[[[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]methyl]phenyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is SKYMCIRFGVHHRD-NSHDSACASA-N. The full InChI is InChI=1S/C20H24N2O6/c1-11(19(26)27-20(3,4)5)17(23)21-10-13-7-6-8-14(9-13)16-15(18(24)25)12(2)28-22-16/h6-9,11H,10H2,1-5H3,(H,21,23)(H,24,25)/t11-/m0/s1.
What are the key properties of 5-methyl-3-[3-[[[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]methyl]phenyl]-1,2-oxazole-4-carboxylic acid?
5-methyl-3-[3-[[[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]methyl]phenyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 388.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-[[[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]methyl]phenyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 69455924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).