3-[[[(2S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]amino]methyl]benzoic acid

C17H20N2O4 — CID 99775891

IUPAC3-[[[(2S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]amino]methyl]benzoic acid
SMILESCc1noc(C)c1C[C@H](C)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H20N2O4/c1-10(7-15-11(2)19-23-12(15)3)16(20)18-9-13-5-4-6-14(8-13)17(21)22/h4-6,8,10H,7,9H2,1-3H3,(H,18,20)(H,21,22)/t10-/m0/s1
InChIKeyCDFNDYGKRMZARN-JTQLQIEISA-N
MW316.36 g/mol
LogP2.48
Rot. Bonds6

About 3-[[[(2S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]amino]methyl]benzoic acid

3-[[[(2S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]amino]methyl]benzoic acid (PubChem CID 99775891) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[[[(2S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(2S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]amino]methyl]benzoic acid
PubChem CID99775891
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name3-[[[(2S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]amino]methyl]benzoic acid
SMILESCc1noc(C)c1C[C@H](C)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H20N2O4/c1-10(7-15-11(2)19-23-12(15)3)16(20)18-9-13-5-4-6-14(8-13)17(21)22/h4-6,8,10H,7,9H2,1-3H3,(H,18,20)(H,21,22)/t10-/m0/s1
InChIKeyCDFNDYGKRMZARN-JTQLQIEISA-N
XLogP2.48
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[[(2S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(3-phenylphenyl)propanamide
CID 154860282
3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229
(2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid
CID 92845870
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
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 55846787
N-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 18194355
3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid
CID 61161892
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[3-(2-methylpropanoylamino)phenyl]methyl]benzamide
CID 30750475
benzyl N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 47935345
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methylbenzamide
CID 47861733

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(2S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]amino]methyl]benzoic acid (CID 99775891) is 3-[[[(2S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(2S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(2S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]amino]methyl]benzoic acid is Cc1noc(C)c1C[C@H](C)C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[(2S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]amino]methyl]benzoic acid?
The InChIKey is CDFNDYGKRMZARN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20N2O4/c1-10(7-15-11(2)19-23-12(15)3)16(20)18-9-13-5-4-6-14(8-13)17(21)22/h4-6,8,10H,7,9H2,1-3H3,(H,18,20)(H,21,22)/t10-/m0/s1.
What are the key properties of 3-[[[(2S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]amino]methyl]benzoic acid?
3-[[[(2S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]amino]methyl]benzoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 99775891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).