2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid

C13H17NO6S — CID 107768303

IUPAC2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid
SMILESCOc1ccccc1CS(=O)(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C13H17NO6S/c1-9(15)14-11(13(16)17)8-21(18,19)7-10-5-3-4-6-12(10)20-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyAKDQLAYQRQAUAH-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.20
Rot. Bonds7

About 2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid

2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid (PubChem CID 107768303) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid
PubChem CID107768303
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid
SMILESCOc1ccccc1CS(=O)(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C13H17NO6S/c1-9(15)14-11(13(16)17)8-21(18,19)7-10-5-3-4-6-12(10)20-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyAKDQLAYQRQAUAH-UHFFFAOYSA-N
XLogP0.20
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-(2-methoxyphenoxy)propanoic acid
CID 65443160
(2R)-2-acetamido-3-[(2-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid
CID 107774865
2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid
CID 107768165
2-acetamido-3-(3-methoxy-2-propan-2-yloxyphenyl)propanoic acid
CID 54846837
2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid
CID 81387678
(2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid
CID 107775072
(2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide
CID 87934381
(2-methoxyphenyl)methylsulfonylcarbamic acid
CID 141426793
(4S)-4-acetamido-5-(2-methoxyphenyl)pentanoic acid
CID 174315167
[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid
CID 142051589
2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid
CID 123843882
1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate
CID 174673868

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid (CID 107768303) is 2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid is COc1ccccc1CS(=O)(=O)CC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid?
The InChIKey is AKDQLAYQRQAUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-9(15)14-11(13(16)17)8-21(18,19)7-10-5-3-4-6-12(10)20-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid?
2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 107768303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).