(2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid

C13H13ClN2O3 — CID 83193093

IUPAC(2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid
SMILESC[C@H](NCc1coc(-c2ccc(Cl)cc2)n1)C(=O)O
InChIInChI=1S/C13H13ClN2O3/c1-8(13(17)18)15-6-11-7-19-12(16-11)9-2-4-10(14)5-3-9/h2-5,7-8,15H,6H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyGTWFGQPYOUOACL-QMMMGPOBSA-N
MW280.71 g/mol
LogP2.56
Rot. Bonds5

About (2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid

(2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid (PubChem CID 83193093) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid
PubChem CID83193093
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name(2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid
SMILESC[C@H](NCc1coc(-c2ccc(Cl)cc2)n1)C(=O)O
InChIInChI=1S/C13H13ClN2O3/c1-8(13(17)18)15-6-11-7-19-12(16-11)9-2-4-10(14)5-3-9/h2-5,7-8,15H,6H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyGTWFGQPYOUOACL-QMMMGPOBSA-N
XLogP2.56
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid with MolForge

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Related Compounds

3-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 84588911
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid
CID 43466953
3-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]butanoic acid
CID 43468509
N-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine
CID 46220080
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-phenylpropanamide
CID 42951264
2-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 119212020
N-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
CID 60682858
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid
CID 105352747
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 109388558
1-(4-chlorophenyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 112812779
N-(3-aminobutyl)-2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetamide
CID 119499058
3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66104930

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid (CID 83193093) is (2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid is C[C@H](NCc1coc(-c2ccc(Cl)cc2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid?
The InChIKey is GTWFGQPYOUOACL-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-8(13(17)18)15-6-11-7-19-12(16-11)9-2-4-10(14)5-3-9/h2-5,7-8,15H,6H2,1H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid?
(2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid has a molecular weight of 280.71 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid is sourced from PubChem (CID 83193093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).