2-[(1-methylsulfonylpiperidin-4-yl)-[3-[(3R)-oxan-3-yl]propanoyl]amino]acetic acid

C16H28N2O6S — CID 129343019

IUPAC2-[(1-methylsulfonylpiperidin-4-yl)-[3-[(3R)-oxan-3-yl]propanoyl]amino]acetic acid
SMILESCS(=O)(=O)N1CCC(N(CC(=O)O)C(=O)CC[C@H]2CCCOC2)CC1
InChIInChI=1S/C16H28N2O6S/c1-25(22,23)17-8-6-14(7-9-17)18(11-16(20)21)15(19)5-4-13-3-2-10-24-12-13/h13-14H,2-12H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeyVTOXTAITNBKJME-CYBMUJFWSA-N
MW376.48 g/mol
LogP0.53
Rot. Bonds7

About 2-[(1-methylsulfonylpiperidin-4-yl)-[3-[(3R)-oxan-3-yl]propanoyl]amino]acetic acid

2-[(1-methylsulfonylpiperidin-4-yl)-[3-[(3R)-oxan-3-yl]propanoyl]amino]acetic acid (PubChem CID 129343019) has the molecular formula C16H28N2O6S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[(1-methylsulfonylpiperidin-4-yl)-[3-[(3R)-oxan-3-yl]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1-methylsulfonylpiperidin-4-yl)-[3-[(3R)-oxan-3-yl]propanoyl]amino]acetic acid
PubChem CID129343019
Molecular FormulaC16H28N2O6S
Molecular Weight376.48 g/mol
Exact Mass376.17
IUPAC Name2-[(1-methylsulfonylpiperidin-4-yl)-[3-[(3R)-oxan-3-yl]propanoyl]amino]acetic acid
SMILESCS(=O)(=O)N1CCC(N(CC(=O)O)C(=O)CC[C@H]2CCCOC2)CC1
InChIInChI=1S/C16H28N2O6S/c1-25(22,23)17-8-6-14(7-9-17)18(11-16(20)21)15(19)5-4-13-3-2-10-24-12-13/h13-14H,2-12H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeyVTOXTAITNBKJME-CYBMUJFWSA-N
XLogP0.53
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1-methylsulfonylpiperidin-4-yl)-[3-[(3R)-oxan-3-yl]propanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[3-cyclohexylpropanoyl(cyclopropyl)amino]acetic acid
CID 54946141
2-[cyclopropyl-[3-[(2S)-oxolan-2-yl]propanoyl]amino]acetic acid
CID 93332934
N-cyclopropyl-3-(oxan-3-yl)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 129008000
2-[carboxymethyl(oxan-3-ylmethyl)amino]acetic acid
CID 65065307
2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 94025427
2-[4-cyclohexylbutanoyl(cyclopentyl)amino]acetic acid
CID 60825422
2-[cyclopropyl(oxane-3-carbonyl)amino]acetic acid
CID 62758627
2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 128968650
4,4-dimethyl-1-(oxan-3-yl)pentan-3-one
CID 107137760
N-ethyl-1-methylsulfonyl-N-[[(3R)-oxolan-3-yl]methyl]piperidine-4-carboxamide
CID 94174849
2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid
CID 114239212
4-methylsulfonyl-N-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carboxamide
CID 94124307

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonylpiperidin-4-yl)-[3-[(3R)-oxan-3-yl]propanoyl]amino]acetic acid?
The IUPAC name of 2-[(1-methylsulfonylpiperidin-4-yl)-[3-[(3R)-oxan-3-yl]propanoyl]amino]acetic acid (CID 129343019) is 2-[(1-methylsulfonylpiperidin-4-yl)-[3-[(3R)-oxan-3-yl]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[(1-methylsulfonylpiperidin-4-yl)-[3-[(3R)-oxan-3-yl]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[(1-methylsulfonylpiperidin-4-yl)-[3-[(3R)-oxan-3-yl]propanoyl]amino]acetic acid is CS(=O)(=O)N1CCC(N(CC(=O)O)C(=O)CC[C@H]2CCCOC2)CC1.
What is the InChIKey of 2-[(1-methylsulfonylpiperidin-4-yl)-[3-[(3R)-oxan-3-yl]propanoyl]amino]acetic acid?
The InChIKey is VTOXTAITNBKJME-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H28N2O6S/c1-25(22,23)17-8-6-14(7-9-17)18(11-16(20)21)15(19)5-4-13-3-2-10-24-12-13/h13-14H,2-12H2,1H3,(H,20,21)/t13-/m1/s1.
What are the key properties of 2-[(1-methylsulfonylpiperidin-4-yl)-[3-[(3R)-oxan-3-yl]propanoyl]amino]acetic acid?
2-[(1-methylsulfonylpiperidin-4-yl)-[3-[(3R)-oxan-3-yl]propanoyl]amino]acetic acid has a molecular weight of 376.48 g/mol, XLogP of 0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonylpiperidin-4-yl)-[3-[(3R)-oxan-3-yl]propanoyl]amino]acetic acid is sourced from PubChem (CID 129343019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).