4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid

C13H27N3O3 — CID 114139559

IUPAC4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid
SMILESCC(C)N(C)CCCNC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C13H27N3O3/c1-11(2)15(3)10-6-8-14-13(19)16(4)9-5-7-12(17)18/h11H,5-10H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyGYKMINOMBXGABX-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.22
Rot. Bonds9

About 4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid

4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid (PubChem CID 114139559) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid
PubChem CID114139559
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid
SMILESCC(C)N(C)CCCNC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C13H27N3O3/c1-11(2)15(3)10-6-8-14-13(19)16(4)9-5-7-12(17)18/h11H,5-10H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyGYKMINOMBXGABX-UHFFFAOYSA-N
XLogP1.22
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid
CID 106038851
4-[methyl(2-methylpropylcarbamoyl)amino]butanoic acid
CID 43151937
4-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61195680
6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid
CID 113499758
4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid
CID 62337963
6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid
CID 62636535
3-[[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid
CID 107201708
4-[methyl(2,2,3-trimethylbutylcarbamoyl)amino]butanoic acid
CID 114101324
4-[2-(ethylsulfamoyl)ethylcarbamoyl-methylamino]butanoic acid
CID 106340802
6-[[2-hydroxypropyl(methyl)carbamoyl]amino]hexanoic acid
CID 62338164
3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid
CID 62997589
6-[[methyl(2-methylpropyl)carbamoyl]amino]hexanoic acid
CID 61196248

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid (CID 114139559) is 4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid is CC(C)N(C)CCCNC(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid?
The InChIKey is GYKMINOMBXGABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-11(2)15(3)10-6-8-14-13(19)16(4)9-5-7-12(17)18/h11H,5-10H2,1-4H3,(H,14,19)(H,17,18).
What are the key properties of 4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid?
4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid has a molecular weight of 273.38 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 114139559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).