ethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate

C11H22N2O3 — CID 62625377

IUPACethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate
SMILESCCOC(=O)CCNCCC(=O)NC(C)C
InChIInChI=1S/C11H22N2O3/c1-4-16-11(15)6-8-12-7-5-10(14)13-9(2)3/h9,12H,4-8H2,1-3H3,(H,13,14)
InChIKeyOFOCRWUAEJNDBE-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.44
Rot. Bonds8

About ethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate

ethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate (PubChem CID 62625377) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is ethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate
PubChem CID62625377
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Nameethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate
SMILESCCOC(=O)CCNCCC(=O)NC(C)C
InChIInChI=1S/C11H22N2O3/c1-4-16-11(15)6-8-12-7-5-10(14)13-9(2)3/h9,12H,4-8H2,1-3H3,(H,13,14)
InChIKeyOFOCRWUAEJNDBE-UHFFFAOYSA-N
XLogP0.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-hydroxypropylamino)propanoate
CID 43389838
3-[[3-(dimethylamino)-3-oxopropyl]amino]-N-propan-2-ylpropanamide
CID 62625373
3-(2,2-dimethylpropylamino)-N-propan-2-ylpropanamide
CID 62625182
ethyl 3-(2-ethoxyethylamino)propanoate
CID 43591020
N-propan-2-yl-3-(3-propoxypropylamino)propanamide
CID 82942492
ethyl 4-(3-methylbutan-2-ylamino)-4-oxobutanoate
CID 60712403
ethyl 3-(octylamino)propanoate
CID 46318537
N-(2-methoxyethyl)-3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanamide
CID 113410009
ethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate
CID 60698765
ethyl 3-[2-(tert-butylamino)ethylamino]propanoate
CID 107445555
ethyl 4-[[(2R)-1-hydroxypropan-2-yl]amino]-4-oxobutanoate
CID 79030775
ethyl 3-(2-isocyanoethylamino)propanoate
CID 123252749

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate?
The IUPAC name of ethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate (CID 62625377) is ethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate is CCOC(=O)CCNCCC(=O)NC(C)C.
What is the InChIKey of ethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate?
The InChIKey is OFOCRWUAEJNDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-4-16-11(15)6-8-12-7-5-10(14)13-9(2)3/h9,12H,4-8H2,1-3H3,(H,13,14).
What are the key properties of ethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate?
ethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate has a molecular weight of 230.31 g/mol, XLogP of 0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate is sourced from PubChem (CID 62625377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).