2-[1-(2-chloro-4-ethyl-5-propan-2-yloxyanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid

C17H24ClNO4S — CID 167518105

IUPAC2-[1-(2-chloro-4-ethyl-5-propan-2-yloxyanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCCc1cc(Cl)c(NC(=O)C(C)SC(C)C(=O)O)cc1OC(C)C
InChIInChI=1S/C17H24ClNO4S/c1-6-12-7-13(18)14(8-15(12)23-9(2)3)19-16(20)10(4)24-11(5)17(21)22/h7-11H,6H2,1-5H3,(H,19,20)(H,21,22)
InChIKeyVTBHJQKCZOXGGA-UHFFFAOYSA-N
MW373.90 g/mol
LogP4.22
Rot. Bonds8

About 2-[1-(2-chloro-4-ethyl-5-propan-2-yloxyanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid

2-[1-(2-chloro-4-ethyl-5-propan-2-yloxyanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid (PubChem CID 167518105) has the molecular formula C17H24ClNO4S and a molecular weight of 373.90 g/mol. Its IUPAC name is 2-[1-(2-chloro-4-ethyl-5-propan-2-yloxyanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-4-ethyl-5-propan-2-yloxyanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid
PubChem CID167518105
Molecular FormulaC17H24ClNO4S
Molecular Weight373.90 g/mol
Exact Mass373.11
IUPAC Name2-[1-(2-chloro-4-ethyl-5-propan-2-yloxyanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCCc1cc(Cl)c(NC(=O)C(C)SC(C)C(=O)O)cc1OC(C)C
InChIInChI=1S/C17H24ClNO4S/c1-6-12-7-13(18)14(8-15(12)23-9(2)3)19-16(20)10(4)24-11(5)17(21)22/h7-11H,6H2,1-5H3,(H,19,20)(H,21,22)
InChIKeyVTBHJQKCZOXGGA-UHFFFAOYSA-N
XLogP4.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.90
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-(2-chloro-4-ethyl-5-propan-2-yloxyanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid with MolForge

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Related Compounds

5-(2,4-dichloro-5-propan-2-yloxyanilino)-2,4-dimethyl-5-oxopentanoic acid
CID 167518145
N-(2-chloro-4,5-dimethoxyphenyl)-2-methylpropanamide
CID 46568251
(2R)-2-(2,4-dichlorophenoxy)-N-(2-ethylphenyl)propanamide
CID 785428
2-[4-chloro-2,5-di(propan-2-yloxy)phenyl]acetic acid
CID 82267978
N-(3-ethyl-4-propan-2-yloxyphenyl)acetamide
CID 66916731
3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 83549965
(2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61181915
(2R)-2-[(2,5-dichloro-4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 167816568
2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 2841118
(2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 794436
2-(2-chlorophenoxy)-N-(2-propan-2-yloxyphenyl)butanamide
CID 53284308
2,5-diethyl-4-propan-2-yloxyphenol
CID 162375189

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4-ethyl-5-propan-2-yloxyanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The IUPAC name of 2-[1-(2-chloro-4-ethyl-5-propan-2-yloxyanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid (CID 167518105) is 2-[1-(2-chloro-4-ethyl-5-propan-2-yloxyanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[1-(2-chloro-4-ethyl-5-propan-2-yloxyanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-[1-(2-chloro-4-ethyl-5-propan-2-yloxyanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid is CCc1cc(Cl)c(NC(=O)C(C)SC(C)C(=O)O)cc1OC(C)C.
What is the InChIKey of 2-[1-(2-chloro-4-ethyl-5-propan-2-yloxyanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The InChIKey is VTBHJQKCZOXGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO4S/c1-6-12-7-13(18)14(8-15(12)23-9(2)3)19-16(20)10(4)24-11(5)17(21)22/h7-11H,6H2,1-5H3,(H,19,20)(H,21,22).
What are the key properties of 2-[1-(2-chloro-4-ethyl-5-propan-2-yloxyanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
2-[1-(2-chloro-4-ethyl-5-propan-2-yloxyanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid has a molecular weight of 373.90 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-4-ethyl-5-propan-2-yloxyanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 167518105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).