2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid

C17H19ClN2O4S — CID 119208866

IUPAC2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid
SMILESCC(SCc1ncc(-c2ccc(Cl)cc2)o1)C(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C17H19ClN2O4S/c1-10(17(22)23)20(3)16(21)11(2)25-9-15-19-8-14(24-15)12-4-6-13(18)7-5-12/h4-8,10-11H,9H2,1-3H3,(H,22,23)
InChIKeyPHIAIXFBVGTKKY-UHFFFAOYSA-N
MW382.87 g/mol
LogP3.55
Rot. Bonds7

About 2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid

2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid (PubChem CID 119208866) has the molecular formula C17H19ClN2O4S and a molecular weight of 382.87 g/mol. Its IUPAC name is 2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid
PubChem CID119208866
Molecular FormulaC17H19ClN2O4S
Molecular Weight382.87 g/mol
Exact Mass382.08
IUPAC Name2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid
SMILESCC(SCc1ncc(-c2ccc(Cl)cc2)o1)C(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C17H19ClN2O4S/c1-10(17(22)23)20(3)16(21)11(2)25-9-15-19-8-14(24-15)12-4-6-13(18)7-5-12/h4-8,10-11H,9H2,1-3H3,(H,22,23)
InChIKeyPHIAIXFBVGTKKY-UHFFFAOYSA-N
XLogP3.55
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid
CID 119171906
5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 99815298
N-(1-amino-4-methylpentan-2-yl)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanamide
CID 119586588
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butan-1-ol
CID 65416210
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl-methylamino]acetic acid
CID 43442560
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(1,4-diazepan-1-yl)propan-1-one
CID 119415673
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol
CID 79682966
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119471229
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-pyrrolidin-3-ylpropanamide;dihydrochloride
CID 119451081
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-(1-cyanocyclopentyl)propanamide
CID 71886139
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylamino]-3-methylbutanoic acid
CID 43468615
2-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl-methylamino]propanoic acid
CID 119208683

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid?
The IUPAC name of 2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid (CID 119208866) is 2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid is CC(SCc1ncc(-c2ccc(Cl)cc2)o1)C(=O)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid?
The InChIKey is PHIAIXFBVGTKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4S/c1-10(17(22)23)20(3)16(21)11(2)25-9-15-19-8-14(24-15)12-4-6-13(18)7-5-12/h4-8,10-11H,9H2,1-3H3,(H,22,23).
What are the key properties of 2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid?
2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid has a molecular weight of 382.87 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 119208866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).