2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid

C12H24N2O6S — CID 107201639

IUPAC2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCN(CCCCCO)C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H24N2O6S/c1-14(7-4-3-5-8-15)12(18)13-10(11(16)17)6-9-21(2,19)20/h10,15H,3-9H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyDFXBKSJAFYZVBJ-UHFFFAOYSA-N
MW324.40 g/mol
LogP-0.32
Rot. Bonds10

About 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid

2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 107201639) has the molecular formula C12H24N2O6S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID107201639
Molecular FormulaC12H24N2O6S
Molecular Weight324.40 g/mol
Exact Mass324.14
IUPAC Name2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCN(CCCCCO)C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H24N2O6S/c1-14(7-4-3-5-8-15)12(18)13-10(11(16)17)6-9-21(2,19)20/h10,15H,3-9H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyDFXBKSJAFYZVBJ-UHFFFAOYSA-N
XLogP-0.32
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 61206494
(2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid
CID 107826115
2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid
CID 61233958
(2R)-3-hydroxy-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid
CID 80756409
(2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid
CID 107840451
2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 61207451
(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]hexanoic acid
CID 107145575
2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid
CID 79864248
2-[[butyl(methyl)carbamoyl]amino]pentanoic acid
CID 61184623
(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid
CID 107566302
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 113426163
(2S)-4-hydroxy-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]butanoic acid
CID 107826441

Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid (CID 107201639) is 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid is CN(CCCCCO)C(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is DFXBKSJAFYZVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O6S/c1-14(7-4-3-5-8-15)12(18)13-10(11(16)17)6-9-21(2,19)20/h10,15H,3-9H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid?
2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 324.40 g/mol, XLogP of -0.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 107201639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).