6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid

C12H24N2O4 — CID 113499758

IUPAC6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid
SMILESCC(O)CCN(C)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C12H24N2O4/c1-10(15)7-9-14(2)12(18)13-8-5-3-4-6-11(16)17/h10,15H,3-9H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyMLPWFNZJMVNDJD-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.04
Rot. Bonds9

About 6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid

6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid (PubChem CID 113499758) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid
PubChem CID113499758
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid
SMILESCC(O)CCN(C)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C12H24N2O4/c1-10(15)7-9-14(2)12(18)13-8-5-3-4-6-11(16)17/h10,15H,3-9H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyMLPWFNZJMVNDJD-UHFFFAOYSA-N
XLogP1.04
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-hydroxypropyl(methyl)carbamoyl]amino]hexanoic acid
CID 62338164
6-[[methyl(2-methylpropyl)carbamoyl]amino]hexanoic acid
CID 61196248
4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid
CID 62337963
7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid
CID 61183836
3-[methyl(octylcarbamoyl)amino]propanoic acid
CID 115569264
4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid
CID 114139559
4-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61195680
20-hydroxyhenicosanoic acid
CID 19591814
19-hydroxyicosanoic acid
CID 14535566
hexanedioic acid;hexane-2,5-diol
CID 160536258
4-[methyl(2-methylpropylcarbamoyl)amino]butanoic acid
CID 43151937
6-(dipropylcarbamoylamino)hexanoic acid
CID 61181306

Frequently Asked Questions

What is the IUPAC name of 6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid?
The IUPAC name of 6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid (CID 113499758) is 6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid is CC(O)CCN(C)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid?
The InChIKey is MLPWFNZJMVNDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-10(15)7-9-14(2)12(18)13-8-5-3-4-6-11(16)17/h10,15H,3-9H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid?
6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid has a molecular weight of 260.33 g/mol, XLogP of 1.04, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid is sourced from PubChem (CID 113499758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).