(2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid

C10H19N3O6S — CID 104966242

IUPAC(2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)O
InChIInChI=1S/C10H19N3O6S/c1-7(14)8(9(15)16)11-10(17)12-3-5-13(6-4-12)20(2,18)19/h7-8,14H,3-6H2,1-2H3,(H,11,17)(H,15,16)/t7-,8+/m1/s1
InChIKeyKNARZLOXMATNQK-SFYZADRCSA-N
MW309.34 g/mol
LogP-1.89
Rot. Bonds4

About (2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid

(2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid (PubChem CID 104966242) has the molecular formula C10H19N3O6S and a molecular weight of 309.34 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
PubChem CID104966242
Molecular FormulaC10H19N3O6S
Molecular Weight309.34 g/mol
Exact Mass309.10
IUPAC Name(2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)O
InChIInChI=1S/C10H19N3O6S/c1-7(14)8(9(15)16)11-10(17)12-3-5-13(6-4-12)20(2,18)19/h7-8,14H,3-6H2,1-2H3,(H,11,17)(H,15,16)/t7-,8+/m1/s1
InChIKeyKNARZLOXMATNQK-SFYZADRCSA-N
XLogP-1.89
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
CID 62993106
(2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid
CID 62992431
(2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 104966194
(2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid
CID 104966208
(2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 107877457
4-methylsulfonyl-N-pentan-3-ylpiperazine-1-carboxamide
CID 108888440
3-hydroxy-2-[(4-methoxypiperidine-1-carbonyl)amino]butanoic acid
CID 61199165
(2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 106670572
3-hydroxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61226028
(2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid
CID 104966476
3-methyl-4-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
CID 81069892
(2S,3R)-3-hydroxy-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 104966525

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid (CID 104966242) is (2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid?
The InChIKey is KNARZLOXMATNQK-SFYZADRCSA-N. The full InChI is InChI=1S/C10H19N3O6S/c1-7(14)8(9(15)16)11-10(17)12-3-5-13(6-4-12)20(2,18)19/h7-8,14H,3-6H2,1-2H3,(H,11,17)(H,15,16)/t7-,8+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid has a molecular weight of 309.34 g/mol, XLogP of -1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 104966242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).