4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid

C11H19N3O6S — CID 43171434

IUPAC4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid
SMILESCS(=O)(=O)N1CCCC(C(=O)NC(CC(N)=O)C(=O)O)C1
InChIInChI=1S/C11H19N3O6S/c1-21(19,20)14-4-2-3-7(6-14)10(16)13-8(11(17)18)5-9(12)15/h7-8H,2-6H2,1H3,(H2,12,15)(H,13,16)(H,17,18)
InChIKeySULQADUCFAIWAM-UHFFFAOYSA-N
MW321.36 g/mol
LogP-1.90
Rot. Bonds6

About 4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid

4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 43171434) has the molecular formula C11H19N3O6S and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid
PubChem CID43171434
Molecular FormulaC11H19N3O6S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid
SMILESCS(=O)(=O)N1CCCC(C(=O)NC(CC(N)=O)C(=O)O)C1
InChIInChI=1S/C11H19N3O6S/c1-21(19,20)14-4-2-3-7(6-14)10(16)13-8(11(17)18)5-9(12)15/h7-8H,2-6H2,1H3,(H2,12,15)(H,13,16)(H,17,18)
InChIKeySULQADUCFAIWAM-UHFFFAOYSA-N
XLogP-1.90
TPSA146.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 5-1.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid
CID 43357770
4-hydroxy-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoic acid
CID 61244034
(2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid
CID 78975931
2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid
CID 55105113
(3R)-1-methylsulfonylpiperidine-3-carboxamide
CID 92512001
(2S)-4-amino-2-[(1-methylpiperidine-4-carbonyl)amino]-4-oxobutanoic acid
CID 110837241
methyl (2S)-2-cyclopropyl-2-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]acetate
CID 95783962
methyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate
CID 56806550
N-(2-methylpropoxy)-1-methylsulfonylpiperidine-3-carboxamide
CID 115410119
(3S)-1-methylsulfonyl-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
CID 7319798
N-(3-methylbutyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 3261210
N-[(2R)-2-hydroxypropyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 83031962

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid (CID 43171434) is 4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid is CS(=O)(=O)N1CCCC(C(=O)NC(CC(N)=O)C(=O)O)C1.
What is the InChIKey of 4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is SULQADUCFAIWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O6S/c1-21(19,20)14-4-2-3-7(6-14)10(16)13-8(11(17)18)5-9(12)15/h7-8H,2-6H2,1H3,(H2,12,15)(H,13,16)(H,17,18).
What are the key properties of 4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid?
4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 321.36 g/mol, XLogP of -1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 43171434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).