2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid

C13H18N2O4S — CID 43385235

IUPAC2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCOc1ccc(C)cc1NC(=O)CSCC(N)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-8-3-4-11(19-2)10(5-8)15-12(16)7-20-6-9(14)13(17)18/h3-5,9H,6-7,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBGIFMGSMZUEMSD-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.09
Rot. Bonds7

About 2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid

2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43385235) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43385235
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCOc1ccc(C)cc1NC(=O)CSCC(N)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-8-3-4-11(19-2)10(5-8)15-12(16)7-20-6-9(14)13(17)18/h3-5,9H,6-7,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBGIFMGSMZUEMSD-UHFFFAOYSA-N
XLogP1.09
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1447930
2-(3-amino-2-methylpropyl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 66224988
(2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773387
2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105354217
3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64914076
2-(2-aminobutylsulfanyl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 66229626
2-(3,4-dimethylphenyl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 2708523
2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468608
N,N'-bis(2-methoxy-5-methylphenyl)pentanediamide
CID 5142107
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 2897632
2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569170
(2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 61142080

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 43385235) is 2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid is COc1ccc(C)cc1NC(=O)CSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is BGIFMGSMZUEMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8-3-4-11(19-2)10(5-8)15-12(16)7-20-6-9(14)13(17)18/h3-5,9H,6-7,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43385235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).