(2S)-4-amino-2-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]-4-oxobutanoate

C10H19N3O5S — CID 28784235

IUPAC(2S)-4-amino-2-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]-4-oxobutanoate
SMILESCC1CCN(S(=O)(=O)[NH2+][C@@H](CC(N)=O)C(=O)[O-])CC1
InChIInChI=1S/C10H19N3O5S/c1-7-2-4-13(5-3-7)19(17,18)12-8(10(15)16)6-9(11)14/h7-8,12H,2-6H2,1H3,(H2,11,14)(H,15,16)/t8-/m0/s1
InChIKeyUVNHFRHRBXBCPE-QMMMGPOBSA-N
MW293.35 g/mol
LogP-3.48
Rot. Bonds6

About (2S)-4-amino-2-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]-4-oxobutanoate

(2S)-4-amino-2-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]-4-oxobutanoate (PubChem CID 28784235) has the molecular formula C10H19N3O5S and a molecular weight of 293.35 g/mol. Its IUPAC name is (2S)-4-amino-2-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-amino-2-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]-4-oxobutanoate
PubChem CID28784235
Molecular FormulaC10H19N3O5S
Molecular Weight293.35 g/mol
Exact Mass293.10
IUPAC Name(2S)-4-amino-2-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]-4-oxobutanoate
SMILESCC1CCN(S(=O)(=O)[NH2+][C@@H](CC(N)=O)C(=O)[O-])CC1
InChIInChI=1S/C10H19N3O5S/c1-7-2-4-13(5-3-7)19(17,18)12-8(10(15)16)6-9(11)14/h7-8,12H,2-6H2,1H3,(H2,11,14)(H,15,16)/t8-/m0/s1
InChIKeyUVNHFRHRBXBCPE-QMMMGPOBSA-N
XLogP-3.48
TPSA137.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 5-3.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid
CID 5071683
5-amino-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 61188573
1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 47154847
(2S)-2-[(4-methylpiperidin-1-yl)sulfonylamino]propanoic acid
CID 28784048
(2S)-2-amino-1-(4-methylpiperidin-1-yl)butan-1-one
CID 79025031
3-[[(4-methylpiperidin-1-yl)sulfonylamino]methyl]pentanoic acid
CID 81066819
(2R)-3-hydroxy-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 80750387
5-(4-methylpiperidin-1-yl)sulfonylpentanoic acid
CID 28704901
(2S)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid
CID 28784096
3-hydroxy-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 61188214
1-(4-methylpiperidin-1-yl)sulfonylazocane
CID 176961547
3-methoxy-4-[(4-methylpiperidin-1-yl)sulfonylamino]butanoic acid
CID 103153472

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]-4-oxobutanoate?
The IUPAC name of (2S)-4-amino-2-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]-4-oxobutanoate (CID 28784235) is (2S)-4-amino-2-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2S)-4-amino-2-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]-4-oxobutanoate?
The canonical SMILES for (2S)-4-amino-2-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]-4-oxobutanoate is CC1CCN(S(=O)(=O)[NH2+][C@@H](CC(N)=O)C(=O)[O-])CC1.
What is the InChIKey of (2S)-4-amino-2-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]-4-oxobutanoate?
The InChIKey is UVNHFRHRBXBCPE-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19N3O5S/c1-7-2-4-13(5-3-7)19(17,18)12-8(10(15)16)6-9(11)14/h7-8,12H,2-6H2,1H3,(H2,11,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]-4-oxobutanoate?
(2S)-4-amino-2-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]-4-oxobutanoate has a molecular weight of 293.35 g/mol, XLogP of -3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(4-methylpiperidin-1-yl)sulfonylazaniumyl]-4-oxobutanoate is sourced from PubChem (CID 28784235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).