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

C16H17ClN2O4S — CID 119171906

IUPAC2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid
SMILESCC(SCc1ncc(-c2ccc(Cl)cc2)o1)C(=O)N(C)CC(=O)O
InChIInChI=1S/C16H17ClN2O4S/c1-10(16(22)19(2)8-15(20)21)24-9-14-18-7-13(23-14)11-3-5-12(17)6-4-11/h3-7,10H,8-9H2,1-2H3,(H,20,21)
InChIKeyNSJPMTFUYGNVBK-UHFFFAOYSA-N
MW368.84 g/mol
LogP3.16
Rot. Bonds7

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

2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid (PubChem CID 119171906) has the molecular formula C16H17ClN2O4S and a molecular weight of 368.84 g/mol. Its IUPAC name is 2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid
PubChem CID119171906
Molecular FormulaC16H17ClN2O4S
Molecular Weight368.84 g/mol
Exact Mass368.06
IUPAC Name2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid
SMILESCC(SCc1ncc(-c2ccc(Cl)cc2)o1)C(=O)N(C)CC(=O)O
InChIInChI=1S/C16H17ClN2O4S/c1-10(16(22)19(2)8-15(20)21)24-9-14-18-7-13(23-14)11-3-5-12(17)6-4-11/h3-7,10H,8-9H2,1-2H3,(H,20,21)
InChIKeyNSJPMTFUYGNVBK-UHFFFAOYSA-N
XLogP3.16
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid with MolForge

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Related Compounds

2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid
CID 119208866
5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 99815298
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl-methylamino]acetic acid
CID 43442560
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]methylsulfanyl]-1-(1,4-diazepan-1-yl)propan-1-one
CID 119415673
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]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119471229
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]methylamino]-3-methylbutanoic acid
CID 43468615
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide
CID 86946691

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid?
The IUPAC name of 2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid (CID 119171906) is 2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid is CC(SCc1ncc(-c2ccc(Cl)cc2)o1)C(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid?
The InChIKey is NSJPMTFUYGNVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S/c1-10(16(22)19(2)8-15(20)21)24-9-14-18-7-13(23-14)11-3-5-12(17)6-4-11/h3-7,10H,8-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid?
2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid has a molecular weight of 368.84 g/mol, XLogP of 3.16, 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]acetic acid is sourced from PubChem (CID 119171906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).