3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid

C13H27N3O3 — CID 106038851

IUPAC3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)NCCCN(C)C(C)C
InChIInChI=1S/C13H27N3O3/c1-5-16(10-7-12(17)18)13(19)14-8-6-9-15(4)11(2)3/h11H,5-10H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyAROFVUMIDHBOIR-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.22
Rot. Bonds9

About 3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid

3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid (PubChem CID 106038851) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid
PubChem CID106038851
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)NCCCN(C)C(C)C
InChIInChI=1S/C13H27N3O3/c1-5-16(10-7-12(17)18)13(19)14-8-6-9-15(4)11(2)3/h11H,5-10H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyAROFVUMIDHBOIR-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'}

Analyze 3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid
CID 114139559
3-[ethyl(propylcarbamoyl)amino]propanoic acid
CID 61007804
3-[(5-amino-5-oxopentyl)carbamoyl-ethylamino]propanoic acid
CID 106238668
7-[[ethyl(2-hydroxyethyl)carbamoyl]amino]heptanoic acid
CID 61207638
4-(diethylcarbamoylamino)butanoic acid
CID 28511499
2-[2-methoxyethyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid
CID 79272017
3-[ethyl-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoyl]amino]propanoic acid
CID 62851164
6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid
CID 62636535
4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid
CID 64888379
(2S)-2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106047587
2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 106047623
2-[tert-butyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid
CID 79264253

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid (CID 106038851) is 3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)NCCCN(C)C(C)C.
What is the InChIKey of 3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid?
The InChIKey is AROFVUMIDHBOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-5-16(10-7-12(17)18)13(19)14-8-6-9-15(4)11(2)3/h11H,5-10H2,1-4H3,(H,14,19)(H,17,18).
What are the key properties of 3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid?
3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic 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 3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 106038851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).