3-(2-phenylpropylsulfonylamino)butanoic acid

C13H19NO4S — CID 80686387

IUPAC3-(2-phenylpropylsulfonylamino)butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)CC(C)c1ccccc1
InChIInChI=1S/C13H19NO4S/c1-10(12-6-4-3-5-7-12)9-19(17,18)14-11(2)8-13(15)16/h3-7,10-11,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyAMQQXERBHIPTCX-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.57
Rot. Bonds7

About 3-(2-phenylpropylsulfonylamino)butanoic acid

3-(2-phenylpropylsulfonylamino)butanoic acid (PubChem CID 80686387) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 3-(2-phenylpropylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name3-(2-phenylpropylsulfonylamino)butanoic acid
PubChem CID80686387
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name3-(2-phenylpropylsulfonylamino)butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)CC(C)c1ccccc1
InChIInChI=1S/C13H19NO4S/c1-10(12-6-4-3-5-7-12)9-19(17,18)14-11(2)8-13(15)16/h3-7,10-11,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyAMQQXERBHIPTCX-UHFFFAOYSA-N
XLogP1.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-dihydroxypropan-2-yl)-2-phenylpropane-1-sulfonamide
CID 80686550
2-(2-phenylpropylsulfonylamino)butanoic acid
CID 80686458
(2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid
CID 80690279
N-(1-cyanopropan-2-yl)-2-phenylpropane-1-sulfonamide
CID 80686692
N-(2-oxopropyl)-2-phenylpropane-1-sulfonamide
CID 80686698
(2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid
CID 104935033
2-methyl-2-(2-phenylpropylsulfonylamino)propanoic acid
CID 80686315
2-(2-phenylpropylsulfonyl)acetic acid
CID 141376765
2-phenylpropane-1-sulfonic acid
CID 18989058
N-(3-hydroxy-2-methylpropyl)-2-phenylpropane-1-sulfonamide
CID 80686189
3-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63868252
(3R)-3-(benzhydrylamino)butanoic acid
CID 69229544

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylpropylsulfonylamino)butanoic acid?
The IUPAC name of 3-(2-phenylpropylsulfonylamino)butanoic acid (CID 80686387) is 3-(2-phenylpropylsulfonylamino)butanoic acid.
What is the SMILES notation for 3-(2-phenylpropylsulfonylamino)butanoic acid?
The canonical SMILES for 3-(2-phenylpropylsulfonylamino)butanoic acid is CC(CC(=O)O)NS(=O)(=O)CC(C)c1ccccc1.
What is the InChIKey of 3-(2-phenylpropylsulfonylamino)butanoic acid?
The InChIKey is AMQQXERBHIPTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-10(12-6-4-3-5-7-12)9-19(17,18)14-11(2)8-13(15)16/h3-7,10-11,14H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-phenylpropylsulfonylamino)butanoic acid?
3-(2-phenylpropylsulfonylamino)butanoic acid has a molecular weight of 285.36 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylpropylsulfonylamino)butanoic acid is sourced from PubChem (CID 80686387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).