2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid

C12H22N2O6S — CID 61196473

IUPAC2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)N1CCC(CO)CC1)C(=O)O
InChIInChI=1S/C12H22N2O6S/c1-21(19,20)7-4-10(11(16)17)13-12(18)14-5-2-9(8-15)3-6-14/h9-10,15H,2-8H2,1H3,(H,13,18)(H,16,17)
InChIKeyGLHGKXHGBZVINC-UHFFFAOYSA-N
MW322.38 g/mol
LogP-0.71
Rot. Bonds6

About 2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid

2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 61196473) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID61196473
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)N1CCC(CO)CC1)C(=O)O
InChIInChI=1S/C12H22N2O6S/c1-21(19,20)7-4-10(11(16)17)13-12(18)14-5-2-9(8-15)3-6-14/h9-10,15H,2-8H2,1H3,(H,13,18)(H,16,17)
InChIKeyGLHGKXHGBZVINC-UHFFFAOYSA-N
XLogP-0.71
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 107566112
(2R)-2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107826001
2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61186527
(2R)-5-amino-2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-5-oxopentanoic acid
CID 107830532
(2S)-5-amino-2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-5-oxopentanoic acid
CID 61196853
2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-5-methoxypentanoic acid
CID 81084930
3-hydroxy-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 112626765
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61193295
4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423723
(2S)-4-hydroxy-2-[(4-propylpiperidine-1-carbonyl)amino]butanoic acid
CID 107827463
(2R)-2-[(3-aminopyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107566773
(2R)-2-[(3-propylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107567557

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid (CID 61196473) is 2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)N1CCC(CO)CC1)C(=O)O.
What is the InChIKey of 2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is GLHGKXHGBZVINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-21(19,20)7-4-10(11(16)17)13-12(18)14-5-2-9(8-15)3-6-14/h9-10,15H,2-8H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid?
2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 322.38 g/mol, XLogP of -0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 61196473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).