2-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid

C14H19NO4S — CID 81228987

IUPAC2-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid
SMILESCOc1ccccc1NC(=O)CCSC(C)(C)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-14(2,13(17)18)20-9-8-12(16)15-10-6-4-5-7-11(10)19-3/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVENSAZOEKGJFAC-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.62
Rot. Bonds7

About 2-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid

2-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid (PubChem CID 81228987) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid
PubChem CID81228987
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid
SMILESCOc1ccccc1NC(=O)CCSC(C)(C)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-14(2,13(17)18)20-9-8-12(16)15-10-6-4-5-7-11(10)19-3/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVENSAZOEKGJFAC-UHFFFAOYSA-N
XLogP2.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-amino-2-methylpropyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 66223813
3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide
CID 8797275
(2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 61142080
4,4,4-trifluoro-N-(2-methoxyphenyl)butanamide
CID 155941258
2-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]-2-methylpropanoic acid
CID 82033021
3-(4-fluorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 30281645
N-(2-methoxyphenyl)-3-(methylamino)propanamide
CID 54773589
2-[[2-(2-methoxyanilino)-2-oxoethyl]disulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2346844
3-(2,6-dimethoxyphenyl)-N-(2-methoxyphenyl)propanamide
CID 100789518
N,3-bis(2-methoxyphenyl)propanamide
CID 17394407
N-(2-methoxyphenyl)pent-4-ynamide
CID 82363143
2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 1251511

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid (CID 81228987) is 2-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid is COc1ccccc1NC(=O)CCSC(C)(C)C(=O)O.
What is the InChIKey of 2-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is VENSAZOEKGJFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-14(2,13(17)18)20-9-8-12(16)15-10-6-4-5-7-11(10)19-3/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid?
2-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 81228987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).