methyl 2-[2-(2-hydroxyethoxy)ethylamino]-4-oxo-4-(propan-2-ylamino)butanoate

C12H24N2O5 — CID 143247200

IUPACmethyl 2-[2-(2-hydroxyethoxy)ethylamino]-4-oxo-4-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CC(=O)NC(C)C)NCCOCCO
InChIInChI=1S/C12H24N2O5/c1-9(2)14-11(16)8-10(12(17)18-3)13-4-6-19-7-5-15/h9-10,13,15H,4-8H2,1-3H3,(H,14,16)
InChIKeyIILVUZFPJIGSCD-UHFFFAOYSA-N
MW276.33 g/mol
LogP-0.96
Rot. Bonds10

About methyl 2-[2-(2-hydroxyethoxy)ethylamino]-4-oxo-4-(propan-2-ylamino)butanoate

methyl 2-[2-(2-hydroxyethoxy)ethylamino]-4-oxo-4-(propan-2-ylamino)butanoate (PubChem CID 143247200) has the molecular formula C12H24N2O5 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl 2-[2-(2-hydroxyethoxy)ethylamino]-4-oxo-4-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-hydroxyethoxy)ethylamino]-4-oxo-4-(propan-2-ylamino)butanoate
PubChem CID143247200
Molecular FormulaC12H24N2O5
Molecular Weight276.33 g/mol
Exact Mass276.17
IUPAC Namemethyl 2-[2-(2-hydroxyethoxy)ethylamino]-4-oxo-4-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CC(=O)NC(C)C)NCCOCCO
InChIInChI=1S/C12H24N2O5/c1-9(2)14-11(16)8-10(12(17)18-3)13-4-6-19-7-5-15/h9-10,13,15H,4-8H2,1-3H3,(H,14,16)
InChIKeyIILVUZFPJIGSCD-UHFFFAOYSA-N
XLogP-0.96
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-hydroxyethoxy)ethylamino]-N-propan-2-ylpropanamide
CID 60654173
ethyl 3-[2-(2-hydroxyethoxy)ethylamino]-4-oxopentanoate
CID 82322171
(2S)-2-[3-[2-(2-hydroxyethoxy)ethylamino]butanoylamino]-3-phenylpropanoic acid
CID 56645626
2-[2-(1-aminopropan-2-ylamino)ethoxy]ethanol
CID 103387646
N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(2-methylpropylamino)-4-oxopentanamide
CID 174287270
methyl 3-[3-(2-hydroxyethoxy)propylamino]-2-methylbutanoate
CID 106305528
(2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 40746579
2-amino-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 61275223
(2R)-2-amino-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 78973371
2-[2-(2-hydroxyethoxy)ethylamino]-N,N-dimethylpropanamide
CID 60672617
methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate
CID 62623948
2-[2-(2-hydroxyethoxy)ethylamino]hexanoic acid
CID 103248959

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-hydroxyethoxy)ethylamino]-4-oxo-4-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 2-[2-(2-hydroxyethoxy)ethylamino]-4-oxo-4-(propan-2-ylamino)butanoate (CID 143247200) is methyl 2-[2-(2-hydroxyethoxy)ethylamino]-4-oxo-4-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 2-[2-(2-hydroxyethoxy)ethylamino]-4-oxo-4-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 2-[2-(2-hydroxyethoxy)ethylamino]-4-oxo-4-(propan-2-ylamino)butanoate is COC(=O)C(CC(=O)NC(C)C)NCCOCCO.
What is the InChIKey of methyl 2-[2-(2-hydroxyethoxy)ethylamino]-4-oxo-4-(propan-2-ylamino)butanoate?
The InChIKey is IILVUZFPJIGSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5/c1-9(2)14-11(16)8-10(12(17)18-3)13-4-6-19-7-5-15/h9-10,13,15H,4-8H2,1-3H3,(H,14,16).
What are the key properties of methyl 2-[2-(2-hydroxyethoxy)ethylamino]-4-oxo-4-(propan-2-ylamino)butanoate?
methyl 2-[2-(2-hydroxyethoxy)ethylamino]-4-oxo-4-(propan-2-ylamino)butanoate has a molecular weight of 276.33 g/mol, XLogP of -0.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-hydroxyethoxy)ethylamino]-4-oxo-4-(propan-2-ylamino)butanoate is sourced from PubChem (CID 143247200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).