6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid

C13H27N3O3 — CID 62636535

IUPAC6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid
SMILESCC(C)N(C)CCNC(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H27N3O3/c1-11(2)16(3)10-9-15-13(19)14-8-6-4-5-7-12(17)18/h11H,4-10H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyVHZRIMKKHFMWHO-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.27
Rot. Bonds10

About 6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid

6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid (PubChem CID 62636535) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is 6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid
PubChem CID62636535
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid
SMILESCC(C)N(C)CCNC(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H27N3O3/c1-11(2)16(3)10-9-15-13(19)14-8-6-4-5-7-12(17)18/h11H,4-10H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyVHZRIMKKHFMWHO-UHFFFAOYSA-N
XLogP1.27
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.27
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

7-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoylamino]heptanoic acid
CID 62850101
2-[[2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]acetyl]amino]acetic acid
CID 62635691
7-(butylcarbamoylamino)heptanoic acid
CID 28786256
4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid
CID 114139559
6-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanoic acid
CID 82937405
6-(3-methoxypropylcarbamoylamino)hexanoic acid
CID 61196708
2-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]propanoic acid
CID 62635858
6-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]hexanoic acid
CID 55000606
4-[2-[methyl(propan-2-yl)amino]ethylsulfamoyl]butanoic acid
CID 55097859
7-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]heptanamide
CID 62642436
4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid
CID 64888379
3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid
CID 81066484

Frequently Asked Questions

What is the IUPAC name of 6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid?
The IUPAC name of 6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid (CID 62636535) is 6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid?
The canonical SMILES for 6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid is CC(C)N(C)CCNC(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid?
The InChIKey is VHZRIMKKHFMWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-11(2)16(3)10-9-15-13(19)14-8-6-4-5-7-12(17)18/h11H,4-10H2,1-3H3,(H,17,18)(H2,14,15,19).
What are the key properties of 6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid?
6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid has a molecular weight of 273.38 g/mol, XLogP of 1.27, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 62636535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).