2-[(2-propylsulfonylbenzoyl)amino]butanoic acid

C14H19NO5S — CID 119224038

IUPAC2-[(2-propylsulfonylbenzoyl)amino]butanoic acid
SMILESCCCS(=O)(=O)c1ccccc1C(=O)NC(CC)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-3-9-21(19,20)12-8-6-5-7-10(12)13(16)15-11(4-2)14(17)18/h5-8,11H,3-4,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBHCWIFKYRBLBPN-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.46
Rot. Bonds7

About 2-[(2-propylsulfonylbenzoyl)amino]butanoic acid

2-[(2-propylsulfonylbenzoyl)amino]butanoic acid (PubChem CID 119224038) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[(2-propylsulfonylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(2-propylsulfonylbenzoyl)amino]butanoic acid
PubChem CID119224038
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[(2-propylsulfonylbenzoyl)amino]butanoic acid
SMILESCCCS(=O)(=O)c1ccccc1C(=O)NC(CC)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-3-9-21(19,20)12-8-6-5-7-10(12)13(16)15-11(4-2)14(17)18/h5-8,11H,3-4,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBHCWIFKYRBLBPN-UHFFFAOYSA-N
XLogP1.46
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-propylsulfonylbenzamide
CID 17224858
2-[[2-(propylsulfonylamino)benzoyl]amino]butanoic acid
CID 120523197
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107822726
2-[(2-piperidin-1-ylsulfonylbenzoyl)amino]butanoic acid
CID 119223642
3-[(2-propylsulfonylbenzoyl)amino]propanoic acid
CID 119177464
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid
CID 54991408
2-[(2-propylsulfonylbenzoyl)amino]acetic acid
CID 119171610
3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid
CID 18717058
2-(2-propylsulfonylanilino)hexanoic acid
CID 43470254
(2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965009
(2R)-4-methyl-2-[(2-methylsulfonylbenzoyl)amino]pentanoic acid
CID 41119776
N-(3-methylbutyl)-2-propylsulfonylbenzamide
CID 17224899

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propylsulfonylbenzoyl)amino]butanoic acid?
The IUPAC name of 2-[(2-propylsulfonylbenzoyl)amino]butanoic acid (CID 119224038) is 2-[(2-propylsulfonylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 2-[(2-propylsulfonylbenzoyl)amino]butanoic acid?
The canonical SMILES for 2-[(2-propylsulfonylbenzoyl)amino]butanoic acid is CCCS(=O)(=O)c1ccccc1C(=O)NC(CC)C(=O)O.
What is the InChIKey of 2-[(2-propylsulfonylbenzoyl)amino]butanoic acid?
The InChIKey is BHCWIFKYRBLBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-9-21(19,20)12-8-6-5-7-10(12)13(16)15-11(4-2)14(17)18/h5-8,11H,3-4,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-propylsulfonylbenzoyl)amino]butanoic acid?
2-[(2-propylsulfonylbenzoyl)amino]butanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propylsulfonylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 119224038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).