4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid

C14H21NO4S — CID 60829438

IUPAC4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H21NO4S/c1-12(2)15(10-6-9-14(16)17)20(18,19)11-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,16,17)
InChIKeyAQIKOBQAZPZNJI-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.09
Rot. Bonds8

About 4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid

4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid (PubChem CID 60829438) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid
PubChem CID60829438
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H21NO4S/c1-12(2)15(10-6-9-14(16)17)20(18,19)11-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,16,17)
InChIKeyAQIKOBQAZPZNJI-UHFFFAOYSA-N
XLogP2.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[benzylsulfonyl(propan-2-yl)amino]acetate
CID 14879144
4-[methyl(2-phenylethylsulfonyl)amino]butanoic acid
CID 39385608
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid
CID 60830012
1-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-propan-2-ylmethanesulfonamide
CID 43574734
4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829614
1-(3-aminophenyl)-N-(3-hydroxypropyl)-N-propan-2-ylmethanesulfonamide
CID 61125836
4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 61458516
4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid
CID 60828457
N-[(2S)-2-hydroxypropyl]-N-methyl-1-phenylmethanesulfonamide
CID 94404339
4-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]butanoic acid
CID 97323909
N-(hydroxymethyl)-N-methyl-1-phenylmethanesulfonamide
CID 21297481

Frequently Asked Questions

What is the IUPAC name of 4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid (CID 60829438) is 4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid is CC(C)N(CCCC(=O)O)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid?
The InChIKey is AQIKOBQAZPZNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-12(2)15(10-6-9-14(16)17)20(18,19)11-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,16,17).
What are the key properties of 4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid?
4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 60829438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).