4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid

C13H20N2O4S — CID 125447770

IUPAC4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid
SMILESCCS(=O)(=O)NC[C@@H](C)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H20N2O4S/c1-3-20(18,19)15-8-10(2)14-9-11-4-6-12(7-5-11)13(16)17/h4-7,10,14-15H,3,8-9H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyGEPHKNVKWPLMIK-SNVBAGLBSA-N
MW300.38 g/mol
LogP0.80
Rot. Bonds8

About 4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid

4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid (PubChem CID 125447770) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid
PubChem CID125447770
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid
SMILESCCS(=O)(=O)NC[C@@H](C)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H20N2O4S/c1-3-20(18,19)15-8-10(2)14-9-11-4-6-12(7-5-11)13(16)17/h4-7,10,14-15H,3,8-9H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyGEPHKNVKWPLMIK-SNVBAGLBSA-N
XLogP0.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[(pentan-3-ylamino)methyl]benzoic acid
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4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid
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4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
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CID 120830963
4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-N-methylbenzamide
CID 115626105
4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 106344350
4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031179
4-[[(3-cyano-2,2-dimethylpropyl)sulfonylamino]methyl]benzoic acid
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CID 122031433

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid (CID 125447770) is 4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid is CCS(=O)(=O)NC[C@@H](C)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid?
The InChIKey is GEPHKNVKWPLMIK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-20(18,19)15-8-10(2)14-9-11-4-6-12(7-5-11)13(16)17/h4-7,10,14-15H,3,8-9H2,1-2H3,(H,16,17)/t10-/m1/s1.
What are the key properties of 4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid?
4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid has a molecular weight of 300.38 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 125447770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).