ethyl 2-amino-3-[2-(2-hydroxyethyl)pentylamino]-3-oxopropanoate

C12H24N2O4 — CID 106116797

IUPACethyl 2-amino-3-[2-(2-hydroxyethyl)pentylamino]-3-oxopropanoate
SMILESCCCC(CCO)CNC(=O)C(N)C(=O)OCC
InChIInChI=1S/C12H24N2O4/c1-3-5-9(6-7-15)8-14-11(16)10(13)12(17)18-4-2/h9-10,15H,3-8,13H2,1-2H3,(H,14,16)
InChIKeyIWTQFFDCVSGZPX-UHFFFAOYSA-N
MW260.33 g/mol
LogP-0.21
Rot. Bonds9

About ethyl 2-amino-3-[2-(2-hydroxyethyl)pentylamino]-3-oxopropanoate

ethyl 2-amino-3-[2-(2-hydroxyethyl)pentylamino]-3-oxopropanoate (PubChem CID 106116797) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl 2-amino-3-[2-(2-hydroxyethyl)pentylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[2-(2-hydroxyethyl)pentylamino]-3-oxopropanoate
PubChem CID106116797
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Nameethyl 2-amino-3-[2-(2-hydroxyethyl)pentylamino]-3-oxopropanoate
SMILESCCCC(CCO)CNC(=O)C(N)C(=O)OCC
InChIInChI=1S/C12H24N2O4/c1-3-5-9(6-7-15)8-14-11(16)10(13)12(17)18-4-2/h9-10,15H,3-8,13H2,1-2H3,(H,14,16)
InChIKeyIWTQFFDCVSGZPX-UHFFFAOYSA-N
XLogP-0.21
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[2-(2-hydroxyethyl)pentyl]-3,3-dimethylbutanamide
CID 106116615
(3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid
CID 104877611
ethyl 2-[2-(2-hydroxyethyl)pentylamino]pentanoate
CID 106115403
ethyl 2-[2-(2-hydroxyethyl)pentylamino]propanoate
CID 106115101
(2R)-2-amino-N-[2-(2-hydroxyethyl)pentyl]-2-phenylacetamide
CID 106116650
2-cyano-N-[2-(2-hydroxyethyl)pentyl]pentanamide
CID 106116827
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]urea
CID 103708339
3-amino-N-[2-(2-hydroxyethyl)pentyl]-4-methylpentanamide
CID 106116641
N-[2-(2-hydroxyethyl)pentyl]prop-2-ynamide
CID 103846773
N-[2-(2-hydroxyethyl)pentyl]-2-methylsulfanylacetamide
CID 103722907
N-[2-(2-hydroxyethyl)pentyl]-2-(methylamino)acetamide;hydrochloride
CID 120704813
2-bromo-N-[2-(2-hydroxyethyl)pentyl]-2-methylpropanamide
CID 106114985

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[2-(2-hydroxyethyl)pentylamino]-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-[2-(2-hydroxyethyl)pentylamino]-3-oxopropanoate (CID 106116797) is ethyl 2-amino-3-[2-(2-hydroxyethyl)pentylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-[2-(2-hydroxyethyl)pentylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-[2-(2-hydroxyethyl)pentylamino]-3-oxopropanoate is CCCC(CCO)CNC(=O)C(N)C(=O)OCC.
What is the InChIKey of ethyl 2-amino-3-[2-(2-hydroxyethyl)pentylamino]-3-oxopropanoate?
The InChIKey is IWTQFFDCVSGZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-3-5-9(6-7-15)8-14-11(16)10(13)12(17)18-4-2/h9-10,15H,3-8,13H2,1-2H3,(H,14,16).
What are the key properties of ethyl 2-amino-3-[2-(2-hydroxyethyl)pentylamino]-3-oxopropanoate?
ethyl 2-amino-3-[2-(2-hydroxyethyl)pentylamino]-3-oxopropanoate has a molecular weight of 260.33 g/mol, XLogP of -0.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[2-(2-hydroxyethyl)pentylamino]-3-oxopropanoate is sourced from PubChem (CID 106116797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).