3-[tert-butyl(2-pyridin-4-ylethylsulfonyl)amino]propanoic acid

C14H22N2O4S — CID 60891514

IUPAC3-[tert-butyl(2-pyridin-4-ylethylsulfonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)S(=O)(=O)CCc1ccncc1
InChIInChI=1S/C14H22N2O4S/c1-14(2,3)16(10-6-13(17)18)21(19,20)11-7-12-4-8-15-9-5-12/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,17,18)
InChIKeyHJOQJPSPIZHAOX-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.53
Rot. Bonds7

About 3-[tert-butyl(2-pyridin-4-ylethylsulfonyl)amino]propanoic acid

3-[tert-butyl(2-pyridin-4-ylethylsulfonyl)amino]propanoic acid (PubChem CID 60891514) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[tert-butyl(2-pyridin-4-ylethylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(2-pyridin-4-ylethylsulfonyl)amino]propanoic acid
PubChem CID60891514
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-[tert-butyl(2-pyridin-4-ylethylsulfonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)S(=O)(=O)CCc1ccncc1
InChIInChI=1S/C14H22N2O4S/c1-14(2,3)16(10-6-13(17)18)21(19,20)11-7-12-4-8-15-9-5-12/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,17,18)
InChIKeyHJOQJPSPIZHAOX-UHFFFAOYSA-N
XLogP1.53
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Propane-1-sulfonyl)-4-pyridin-4-ylmethyl-piperazine
CID 644870
1-Ethanesulfonyl-4-pyridin-4-ylmethyl-piperazine
CID 655241
Pyridine, 4-(2-(propylthio)ethyl)-, ethanedioate (1:1)
CID 2830966
Pyridine, 4-(2-(butylthio)ethyl)-, ethanedioate (1:1)
CID 3077493
Pyridine, 4-(2-((1-methylpropyl)thio)ethyl)-, ethanedioate (1:1)
CID 3077494
3-(Pyridine-3-sulfonamido)propanoic acid
CID 24694896
(2-Pyridin-4-yl-ethylsulfanyl)-acetic acid
CID 1906283
3-(2-Pyridin-4-yl-ethylsulfanyl)-propionic acid
CID 3111375
2-[(Pyridin-4-yl)methanesulfonyl]acetic acid
CID 24702598
3-((2-Carboxyethanesulfonyl)methyl)pyridin-1-ium-1-olate hydrochloride
CID 145913168
3-[Methyl(3-pyridylmethyl)amino]propanoic acid
CID 6484213
N-methyl-1-(3-methylcyclobutyl)-N-[(1S)-1-pyridin-4-ylethyl]methanesulfonamide
CID 164638787

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(2-pyridin-4-ylethylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(2-pyridin-4-ylethylsulfonyl)amino]propanoic acid (CID 60891514) is 3-[tert-butyl(2-pyridin-4-ylethylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(2-pyridin-4-ylethylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(2-pyridin-4-ylethylsulfonyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)S(=O)(=O)CCc1ccncc1.
What is the InChIKey of 3-[tert-butyl(2-pyridin-4-ylethylsulfonyl)amino]propanoic acid?
The InChIKey is HJOQJPSPIZHAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-14(2,3)16(10-6-13(17)18)21(19,20)11-7-12-4-8-15-9-5-12/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,17,18).
What are the key properties of 3-[tert-butyl(2-pyridin-4-ylethylsulfonyl)amino]propanoic acid?
3-[tert-butyl(2-pyridin-4-ylethylsulfonyl)amino]propanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(2-pyridin-4-ylethylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 60891514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).