3-[(1-methylsulfonylpiperidin-4-yl)-propan-2-ylamino]propanoic acid

C12H24N2O4S — CID 114239173

IUPAC3-[(1-methylsulfonylpiperidin-4-yl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H24N2O4S/c1-10(2)14(9-6-12(15)16)11-4-7-13(8-5-11)19(3,17)18/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyGTANATGQNKYZSH-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.60
Rot. Bonds6

About 3-[(1-methylsulfonylpiperidin-4-yl)-propan-2-ylamino]propanoic acid

3-[(1-methylsulfonylpiperidin-4-yl)-propan-2-ylamino]propanoic acid (PubChem CID 114239173) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-[(1-methylsulfonylpiperidin-4-yl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-methylsulfonylpiperidin-4-yl)-propan-2-ylamino]propanoic acid
PubChem CID114239173
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name3-[(1-methylsulfonylpiperidin-4-yl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H24N2O4S/c1-10(2)14(9-6-12(15)16)11-4-7-13(8-5-11)19(3,17)18/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyGTANATGQNKYZSH-UHFFFAOYSA-N
XLogP0.60
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-Methanesulfonyl-piperidin-4-yl)-methyl-amino]-2-methyl-propionic acid
CID 58297268
2-[(2S,6S)-4,6-dimethyl-1-methylsulfonylpiperazin-2-yl]acetic acid
CID 168225644
2-[(6S)-1,6-dimethyl-4-methylsulfonylpiperazin-2-yl]acetic acid
CID 168225649
2-[(2S,5R)-4,5-dimethyl-1-methylsulfonylpiperazin-2-yl]acetic acid
CID 168225654
2-[(2R,5R)-1,5-dimethyl-4-methylsulfonylpiperazin-2-yl]acetic acid
CID 168225689
2-(4,6-Dimethyl-1-methylsulfonylpiperazin-2-yl)acetic acid
CID 168225722
2-(1,6-Dimethyl-4-methylsulfonylpiperazin-2-yl)acetic acid
CID 168225723
2-(1,5-Dimethyl-4-methylsulfonylpiperazin-2-yl)acetic acid
CID 168225732
2-(4-Methyl-1-methylsulfonylpiperazin-2-yl)acetic acid
CID 168225840
2-(4,5-Dimethyl-1-methylsulfonylpiperazin-2-yl)acetic acid
CID 168225858
2-[(2S,5S)-4,5-dimethyl-1-methylsulfonylpiperazin-2-yl]acetic acid
CID 168225882
2-[(2S,5S)-1,5-dimethyl-4-methylsulfonylpiperazin-2-yl]acetic acid
CID 169694789

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylsulfonylpiperidin-4-yl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(1-methylsulfonylpiperidin-4-yl)-propan-2-ylamino]propanoic acid (CID 114239173) is 3-[(1-methylsulfonylpiperidin-4-yl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(1-methylsulfonylpiperidin-4-yl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(1-methylsulfonylpiperidin-4-yl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-[(1-methylsulfonylpiperidin-4-yl)-propan-2-ylamino]propanoic acid?
The InChIKey is GTANATGQNKYZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-10(2)14(9-6-12(15)16)11-4-7-13(8-5-11)19(3,17)18/h10-11H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 3-[(1-methylsulfonylpiperidin-4-yl)-propan-2-ylamino]propanoic acid?
3-[(1-methylsulfonylpiperidin-4-yl)-propan-2-ylamino]propanoic acid has a molecular weight of 292.40 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylsulfonylpiperidin-4-yl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 114239173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).