3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid

C19H31N3O3 — CID 122002062

IUPAC3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid
SMILESCCC(CC)(CNC(=O)N(C)CCC(=O)O)NC(C)c1ccccc1
InChIInChI=1S/C19H31N3O3/c1-5-19(6-2,21-15(3)16-10-8-7-9-11-16)14-20-18(25)22(4)13-12-17(23)24/h7-11,15,21H,5-6,12-14H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyWTHSJPOSBHZYEX-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.01
Rot. Bonds10

About 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid

3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid (PubChem CID 122002062) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid
PubChem CID122002062
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid
SMILESCCC(CC)(CNC(=O)N(C)CCC(=O)O)NC(C)c1ccccc1
InChIInChI=1S/C19H31N3O3/c1-5-19(6-2,21-15(3)16-10-8-7-9-11-16)14-20-18(25)22(4)13-12-17(23)24/h7-11,15,21H,5-6,12-14H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyWTHSJPOSBHZYEX-UHFFFAOYSA-N
XLogP3.01
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid (CID 122002062) is 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid is CCC(CC)(CNC(=O)N(C)CCC(=O)O)NC(C)c1ccccc1.
What is the InChIKey of 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid?
The InChIKey is WTHSJPOSBHZYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-5-19(6-2,21-15(3)16-10-8-7-9-11-16)14-20-18(25)22(4)13-12-17(23)24/h7-11,15,21H,5-6,12-14H2,1-4H3,(H,20,25)(H,23,24).
What are the key properties of 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid?
3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid has a molecular weight of 349.48 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122002062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).