(2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid

C11H20N2O7S — CID 107840451

IUPAC(2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid
SMILESCN(CCS(C)(=O)=O)C(=O)N[C@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O7S/c1-13(6-7-21(2,19)20)11(18)12-8(10(16)17)4-3-5-9(14)15/h8H,3-7H2,1-2H3,(H,12,18)(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyUZSPSWAUUHQARL-MRVPVSSYSA-N
MW324.36 g/mol
LogP-0.62
Rot. Bonds9

About (2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid

(2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid (PubChem CID 107840451) has the molecular formula C11H20N2O7S and a molecular weight of 324.36 g/mol. Its IUPAC name is (2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid
PubChem CID107840451
Molecular FormulaC11H20N2O7S
Molecular Weight324.36 g/mol
Exact Mass324.10
IUPAC Name(2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid
SMILESCN(CCS(C)(=O)=O)C(=O)N[C@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O7S/c1-13(6-7-21(2,19)20)11(18)12-8(10(16)17)4-3-5-9(14)15/h8H,3-7H2,1-2H3,(H,12,18)(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyUZSPSWAUUHQARL-MRVPVSSYSA-N
XLogP-0.62
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-hydroxy-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid
CID 80756409
2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid
CID 79864248
(2R)-2-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanedioic acid
CID 107841529
2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 61206494
2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 107201639
(2R)-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]hexanedioic acid
CID 107838523
(2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid
CID 61429121
(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid
CID 104895272
(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]hexanoic acid
CID 107145575
(2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid
CID 79864611
2-[[butyl(methyl)carbamoyl]amino]pentanoic acid
CID 61184623
2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid
CID 61233958

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid?
The IUPAC name of (2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid (CID 107840451) is (2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid.
What is the SMILES notation for (2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid?
The canonical SMILES for (2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid is CN(CCS(C)(=O)=O)C(=O)N[C@H](CCCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid?
The InChIKey is UZSPSWAUUHQARL-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H20N2O7S/c1-13(6-7-21(2,19)20)11(18)12-8(10(16)17)4-3-5-9(14)15/h8H,3-7H2,1-2H3,(H,12,18)(H,14,15)(H,16,17)/t8-/m1/s1.
What are the key properties of (2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid?
(2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid has a molecular weight of 324.36 g/mol, XLogP of -0.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid is sourced from PubChem (CID 107840451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).