3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid

C11H22N2O4 — CID 114227057

IUPAC3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid
SMILESCCOC(CNC(=O)CCCNC)CC(=O)O
InChIInChI=1S/C11H22N2O4/c1-3-17-9(7-11(15)16)8-13-10(14)5-4-6-12-2/h9,12H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyVDMRZQPGHNDNSI-UHFFFAOYSA-N
MW246.31 g/mol
LogP-0.02
Rot. Bonds10

About 3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid

3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid (PubChem CID 114227057) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid.

Molecular Properties

Compound Name3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid
PubChem CID114227057
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid
SMILESCCOC(CNC(=O)CCCNC)CC(=O)O
InChIInChI=1S/C11H22N2O4/c1-3-17-9(7-11(15)16)8-13-10(14)5-4-6-12-2/h9,12H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyVDMRZQPGHNDNSI-UHFFFAOYSA-N
XLogP-0.02
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid
CID 65494760
4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid
CID 114226857
7-[4-(methylamino)butanoylamino]heptanoic acid
CID 61158719
ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride
CID 119726258
4-(2-aminopentanoylamino)-3-ethoxybutanoic acid
CID 114227038
N,N'-bis(2,2-diethoxyethyl)pentanediamide
CID 141334867
N-(2,3-dihydroxypropyl)-4-(methylamino)butanamide
CID 66168913
N-(2,3-dimethylbutyl)-4-(methylamino)butanamide;hydrochloride
CID 119796498
10-[3-(methylamino)propylamino]-10-oxodecanoic acid
CID 87169049
3-ethoxy-4-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
CID 114226874
N-(3-amino-2-hydroxy-3-oxopropyl)-4-(methylamino)butanamide
CID 106175507
4-(4-aminopentanoylamino)-3-methoxybutanoic acid
CID 103157265

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid?
The IUPAC name of 3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid (CID 114227057) is 3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid.
What is the SMILES notation for 3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid?
The canonical SMILES for 3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid is CCOC(CNC(=O)CCCNC)CC(=O)O.
What is the InChIKey of 3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid?
The InChIKey is VDMRZQPGHNDNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-3-17-9(7-11(15)16)8-13-10(14)5-4-6-12-2/h9,12H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid?
3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid has a molecular weight of 246.31 g/mol, XLogP of -0.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid is sourced from PubChem (CID 114227057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).