2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]benzoic acid

C13H18N2O5S — CID 61157495

IUPAC2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]benzoic acid
SMILESCN(C(=O)C(N)CCS(C)(=O)=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-15(11-6-4-3-5-9(11)13(17)18)12(16)10(14)7-8-21(2,19)20/h3-6,10H,7-8,14H2,1-2H3,(H,17,18)
InChIKeyIGVNZRRUQLNEGS-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.11
Rot. Bonds6

About 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]benzoic acid

2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]benzoic acid (PubChem CID 61157495) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]benzoic acid
PubChem CID61157495
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]benzoic acid
SMILESCN(C(=O)C(N)CCS(C)(=O)=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-15(11-6-4-3-5-9(11)13(17)18)12(16)10(14)7-8-21(2,19)20/h3-6,10H,7-8,14H2,1-2H3,(H,17,18)
InChIKeyIGVNZRRUQLNEGS-UHFFFAOYSA-N
XLogP0.11
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 79201991
2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid
CID 62638917
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
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CID 12819851
2-amino-N-methyl-4-methylsulfonyl-N-(3-phenoxypropyl)butanamide;hydrochloride
CID 119956686
(2R)-2-amino-N-methyl-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)butanamide
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2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide
CID 60962966
2-amino-N-[1-(4-chlorophenyl)ethyl]-N-methyl-4-methylsulfonylbutanamide
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CID 119958110

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]benzoic acid?
The IUPAC name of 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]benzoic acid (CID 61157495) is 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]benzoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]benzoic acid?
The canonical SMILES for 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]benzoic acid is CN(C(=O)C(N)CCS(C)(=O)=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]benzoic acid?
The InChIKey is IGVNZRRUQLNEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-15(11-6-4-3-5-9(11)13(17)18)12(16)10(14)7-8-21(2,19)20/h3-6,10H,7-8,14H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]benzoic acid?
2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]benzoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]benzoic acid is sourced from PubChem (CID 61157495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).