5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C21H21ClN2O5S — CID 99815298

IUPAC5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)[C@H](C)SCc2ncc(-c3ccc(Cl)cc3)o2)cc1C(=O)O
InChIInChI=1S/C21H21ClN2O5S/c1-12-17(21(26)27)8-16(28-12)10-24(3)20(25)13(2)30-11-19-23-9-18(29-19)14-4-6-15(22)7-5-14/h4-9,13H,10-11H2,1-3H3,(H,26,27)/t13-/m0/s1
InChIKeyXEKIBOIOKMUFOS-ZDUSSCGKSA-N
MW448.93 g/mol
LogP4.87
Rot. Bonds8

About 5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 99815298) has the molecular formula C21H21ClN2O5S and a molecular weight of 448.93 g/mol. Its IUPAC name is 5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID99815298
Molecular FormulaC21H21ClN2O5S
Molecular Weight448.93 g/mol
Exact Mass448.09
IUPAC Name5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)[C@H](C)SCc2ncc(-c3ccc(Cl)cc3)o2)cc1C(=O)O
InChIInChI=1S/C21H21ClN2O5S/c1-12-17(21(26)27)8-16(28-12)10-24(3)20(25)13(2)30-11-19-23-9-18(29-19)14-4-6-15(22)7-5-14/h4-9,13H,10-11H2,1-3H3,(H,26,27)/t13-/m0/s1
InChIKeyXEKIBOIOKMUFOS-ZDUSSCGKSA-N
XLogP4.87
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid
CID 119171906
2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid
CID 119208866
5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222346
2-methyl-5-[[methyl-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]amino]methyl]furan-3-carboxylic acid
CID 119221891
5-[[2,3-dimethylbutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222286
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]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119471229
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl-methylamino]acetic acid
CID 43442560
2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222609
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylamino]-3-methylbutanoic acid
CID 43468615

Frequently Asked Questions

What is the IUPAC name of 5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 99815298) is 5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)[C@H](C)SCc2ncc(-c3ccc(Cl)cc3)o2)cc1C(=O)O.
What is the InChIKey of 5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is XEKIBOIOKMUFOS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21ClN2O5S/c1-12-17(21(26)27)8-16(28-12)10-24(3)20(25)13(2)30-11-19-23-9-18(29-19)14-4-6-15(22)7-5-14/h4-9,13H,10-11H2,1-3H3,(H,26,27)/t13-/m0/s1.
What are the key properties of 5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 448.93 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 99815298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).