2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid

C15H21NO5S — CID 119250169

IUPAC2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid
SMILESCCCS(=O)(=O)c1ccccc1C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C15H21NO5S/c1-4-9-22(20,21)12-8-6-5-7-11(12)13(17)16-10-15(2,3)14(18)19/h5-8H,4,9-10H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyUFENATWVZVJKHC-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.71
Rot. Bonds7

About 2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid

2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid (PubChem CID 119250169) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid
PubChem CID119250169
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid
SMILESCCCS(=O)(=O)c1ccccc1C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C15H21NO5S/c1-4-9-22(20,21)12-8-6-5-7-11(12)13(17)16-10-15(2,3)14(18)19/h5-8H,4,9-10H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyUFENATWVZVJKHC-UHFFFAOYSA-N
XLogP1.71
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-methylpropyl)-2-propylsulfonylbenzamide;hydrochloride
CID 119629136
2-[(2-propylsulfonylbenzoyl)amino]acetic acid
CID 119171610
3-[(2-propylsulfonylbenzoyl)amino]propanoic acid
CID 119177464
N-(cyanomethyl)-2-propylsulfonylbenzamide
CID 17224796
N-(2-amino-2-methylpropyl)-2-ethylsulfonylbenzamide
CID 119629127
N-[2-(ethylamino)ethyl]-2-propylsulfonylbenzamide;hydrochloride
CID 119507988
N-(3-methylbutyl)-2-propylsulfonylbenzamide
CID 17224899
N-(3-aminobutyl)-2-propylsulfonylbenzamide
CID 119498167
2-ethylsulfonyl-N-(2-hydroxy-2-methylpentyl)benzamide
CID 103713016
N-[3-(dimethylamino)propyl]-2-propylsulfonylbenzamide
CID 17224742
N-(3-amino-2-methylpropyl)-2-propylsulfonylbenzamide
CID 119995898
2-[(2-propylsulfonylbenzoyl)amino]butanoic acid
CID 119224038

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid (CID 119250169) is 2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid is CCCS(=O)(=O)c1ccccc1C(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid?
The InChIKey is UFENATWVZVJKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-4-9-22(20,21)12-8-6-5-7-11(12)13(17)16-10-15(2,3)14(18)19/h5-8H,4,9-10H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid?
2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid has a molecular weight of 327.40 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 119250169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).