2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid

C13H17NO4S — CID 106107843

IUPAC2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
SMILESCOC(CNC(=O)c1cc(SC)ccc1C)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-8-4-5-9(19-3)6-10(8)12(15)14-7-11(18-2)13(16)17/h4-6,11H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyKENFKVGYMHIFPZ-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.55
Rot. Bonds6

About 2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid

2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid (PubChem CID 106107843) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
PubChem CID106107843
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
SMILESCOC(CNC(=O)c1cc(SC)ccc1C)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-8-4-5-9(19-3)6-10(8)12(15)14-7-11(18-2)13(16)17/h4-6,11H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyKENFKVGYMHIFPZ-UHFFFAOYSA-N
XLogP1.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)-2-phenylethyl]-2-methyl-5-methylsulfanylbenzamide
CID 134018244
N-(2-acetamidoethyl)-2-methyl-5-methylsulfanylbenzamide
CID 47149231
3-[(2-hydroxy-3-methylbenzoyl)amino]-2-methoxypropanoic acid
CID 106107196
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-methylsulfanylbenzamide
CID 65110031
N-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methyl-5-methylsulfanylbenzamide
CID 111662633
(2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid
CID 114006398
3-[(2,4-difluorobenzoyl)amino]-2-methoxypropanoic acid
CID 106107462
2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 114144566
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-methylsulfanylbenzamide
CID 111565791
N-(2-methoxyethoxy)-2-methyl-5-methylsulfanylbenzamide
CID 79676305
3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid
CID 114144195
3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid
CID 114144324

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid?
The IUPAC name of 2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid (CID 106107843) is 2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid?
The canonical SMILES for 2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid is COC(CNC(=O)c1cc(SC)ccc1C)C(=O)O.
What is the InChIKey of 2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid?
The InChIKey is KENFKVGYMHIFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-8-4-5-9(19-3)6-10(8)12(15)14-7-11(18-2)13(16)17/h4-6,11H,7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid?
2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 106107843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).