3-[(2-methoxy-5-methylsulfonylbenzoyl)-methylamino]propanoic acid

C13H17NO6S — CID 120687388

IUPAC3-[(2-methoxy-5-methylsulfonylbenzoyl)-methylamino]propanoic acid
SMILESCOc1ccc(S(C)(=O)=O)cc1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H17NO6S/c1-14(7-6-12(15)16)13(17)10-8-9(21(3,18)19)4-5-11(10)20-2/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyKTFGBKFHNHNHEY-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.65
Rot. Bonds6

About 3-[(2-methoxy-5-methylsulfonylbenzoyl)-methylamino]propanoic acid

3-[(2-methoxy-5-methylsulfonylbenzoyl)-methylamino]propanoic acid (PubChem CID 120687388) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-[(2-methoxy-5-methylsulfonylbenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methoxy-5-methylsulfonylbenzoyl)-methylamino]propanoic acid
PubChem CID120687388
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name3-[(2-methoxy-5-methylsulfonylbenzoyl)-methylamino]propanoic acid
SMILESCOc1ccc(S(C)(=O)=O)cc1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H17NO6S/c1-14(7-6-12(15)16)13(17)10-8-9(21(3,18)19)4-5-11(10)20-2/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyKTFGBKFHNHNHEY-UHFFFAOYSA-N
XLogP0.65
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methoxy-5-sulfamoylbenzoyl)-methylamino]acetic acid
CID 119171965
N-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylsulfonylbenzamide;nitric acid
CID 72950545
4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid
CID 117433758
3-[(2-methoxy-5-methylsulfonylphenyl)sulfonylamino]propanoic acid
CID 120820491
N-benzyl-5-(ethylsulfamoyl)-2-methoxy-N-methylbenzamide
CID 19257900
4-methoxy-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]benzenesulfonyl chloride
CID 65369997
2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid
CID 120686652
2-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 120688038
2-[1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]cyclobutyl]acetic acid
CID 120686845
1-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120690142
3-[(4-fluoro-3-methoxybenzoyl)-methylamino]propanoic acid
CID 81283720
3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid
CID 119362866

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-methylsulfonylbenzoyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(2-methoxy-5-methylsulfonylbenzoyl)-methylamino]propanoic acid (CID 120687388) is 3-[(2-methoxy-5-methylsulfonylbenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-methoxy-5-methylsulfonylbenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-methoxy-5-methylsulfonylbenzoyl)-methylamino]propanoic acid is COc1ccc(S(C)(=O)=O)cc1C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[(2-methoxy-5-methylsulfonylbenzoyl)-methylamino]propanoic acid?
The InChIKey is KTFGBKFHNHNHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-14(7-6-12(15)16)13(17)10-8-9(21(3,18)19)4-5-11(10)20-2/h4-5,8H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 3-[(2-methoxy-5-methylsulfonylbenzoyl)-methylamino]propanoic acid?
3-[(2-methoxy-5-methylsulfonylbenzoyl)-methylamino]propanoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-methylsulfonylbenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 120687388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).