3-[(4-ethyl-3-methoxyhexyl)carbamoyl-methylamino]propanoic acid

C14H28N2O4 — CID 122007399

IUPAC3-[(4-ethyl-3-methoxyhexyl)carbamoyl-methylamino]propanoic acid
SMILESCCC(CC)C(CCNC(=O)N(C)CCC(=O)O)OC
InChIInChI=1S/C14H28N2O4/c1-5-11(6-2)12(20-4)7-9-15-14(19)16(3)10-8-13(17)18/h11-12H,5-10H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyHAYDVJDFHMFBFG-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.94
Rot. Bonds10

About 3-[(4-ethyl-3-methoxyhexyl)carbamoyl-methylamino]propanoic acid

3-[(4-ethyl-3-methoxyhexyl)carbamoyl-methylamino]propanoic acid (PubChem CID 122007399) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[(4-ethyl-3-methoxyhexyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-ethyl-3-methoxyhexyl)carbamoyl-methylamino]propanoic acid
PubChem CID122007399
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name3-[(4-ethyl-3-methoxyhexyl)carbamoyl-methylamino]propanoic acid
SMILESCCC(CC)C(CCNC(=O)N(C)CCC(=O)O)OC
InChIInChI=1S/C14H28N2O4/c1-5-11(6-2)12(20-4)7-9-15-14(19)16(3)10-8-13(17)18/h11-12H,5-10H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyHAYDVJDFHMFBFG-UHFFFAOYSA-N
XLogP1.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[2-(2-methylpentanoylamino)ethylcarbamoyl]amino]propanoic acid
CID 122015297
3-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 61195850
3-[methyl(octylcarbamoyl)amino]propanoic acid
CID 115569264
4-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61195680
3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid
CID 62997589
4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid
CID 114139559
3-[methyl(pentan-2-ylcarbamoyl)amino]propanoic acid
CID 61181867
3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid
CID 122002816
6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid
CID 113499758
3-[2-tert-butylsulfanylethylcarbamoyl(methyl)amino]propanoic acid
CID 122000379
3-[(2-amino-2-oxoethyl)carbamoyl-methylamino]propanoic acid
CID 61187828
methyl 3-[[methyl(3-methylidenepentyl)carbamoyl]amino]propanoate
CID 166798073

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-3-methoxyhexyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(4-ethyl-3-methoxyhexyl)carbamoyl-methylamino]propanoic acid (CID 122007399) is 3-[(4-ethyl-3-methoxyhexyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-ethyl-3-methoxyhexyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(4-ethyl-3-methoxyhexyl)carbamoyl-methylamino]propanoic acid is CCC(CC)C(CCNC(=O)N(C)CCC(=O)O)OC.
What is the InChIKey of 3-[(4-ethyl-3-methoxyhexyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is HAYDVJDFHMFBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-5-11(6-2)12(20-4)7-9-15-14(19)16(3)10-8-13(17)18/h11-12H,5-10H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(4-ethyl-3-methoxyhexyl)carbamoyl-methylamino]propanoic acid?
3-[(4-ethyl-3-methoxyhexyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-3-methoxyhexyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122007399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).