(3-amino-3-oxopropyl) 3-(2-aminophenoxy)propanoate

C12H16N2O4 — CID 61314280

IUPAC(3-amino-3-oxopropyl) 3-(2-aminophenoxy)propanoate
SMILESNC(=O)CCOC(=O)CCOc1ccccc1N
InChIInChI=1S/C12H16N2O4/c13-9-3-1-2-4-10(9)17-8-6-12(16)18-7-5-11(14)15/h1-4H,5-8,13H2,(H2,14,15)
InChIKeyPSPLVPVKHSHSNO-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.46
Rot. Bonds7

About (3-amino-3-oxopropyl) 3-(2-aminophenoxy)propanoate

(3-amino-3-oxopropyl) 3-(2-aminophenoxy)propanoate (PubChem CID 61314280) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3-amino-3-oxopropyl) 3-(2-aminophenoxy)propanoate.

Molecular Properties

Compound Name(3-amino-3-oxopropyl) 3-(2-aminophenoxy)propanoate
PubChem CID61314280
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(3-amino-3-oxopropyl) 3-(2-aminophenoxy)propanoate
SMILESNC(=O)CCOC(=O)CCOc1ccccc1N
InChIInChI=1S/C12H16N2O4/c13-9-3-1-2-4-10(9)17-8-6-12(16)18-7-5-11(14)15/h1-4H,5-8,13H2,(H2,14,15)
InChIKeyPSPLVPVKHSHSNO-UHFFFAOYSA-N
XLogP0.46
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenoxy)propanamide
CID 39869131
methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate
CID 61314466
2,2-difluoroethyl 3-(2-aminophenoxy)propanoate
CID 61321548
2-pyridin-2-ylethyl 3-(2-aminophenoxy)propanoate
CID 61314652
N-(2-amino-2-oxoethyl)-3-(2-aminophenoxy)propanamide
CID 61091283
2,2,2-trifluoroethoxymethyl 3-(2-aminophenoxy)propanoate
CID 106705762
(2-bromophenyl)methyl 3-(2-aminophenoxy)propanoate
CID 61321553
(2-fluorophenyl)methyl 3-(2-aminophenoxy)propanoate
CID 61316164
2-(3-amino-3-oxopropoxy)benzamide
CID 60713061
cyclopentyl 3-(2-aminophenoxy)propanoate
CID 61310999
cyclopropylmethoxymethyl 3-(2-aminophenoxy)propanoate
CID 106930461
[2-(butan-2-ylamino)-2-oxoethyl] 3-(2-aminophenoxy)propanoate
CID 61314279

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl) 3-(2-aminophenoxy)propanoate?
The IUPAC name of (3-amino-3-oxopropyl) 3-(2-aminophenoxy)propanoate (CID 61314280) is (3-amino-3-oxopropyl) 3-(2-aminophenoxy)propanoate.
What is the SMILES notation for (3-amino-3-oxopropyl) 3-(2-aminophenoxy)propanoate?
The canonical SMILES for (3-amino-3-oxopropyl) 3-(2-aminophenoxy)propanoate is NC(=O)CCOC(=O)CCOc1ccccc1N.
What is the InChIKey of (3-amino-3-oxopropyl) 3-(2-aminophenoxy)propanoate?
The InChIKey is PSPLVPVKHSHSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c13-9-3-1-2-4-10(9)17-8-6-12(16)18-7-5-11(14)15/h1-4H,5-8,13H2,(H2,14,15).
What are the key properties of (3-amino-3-oxopropyl) 3-(2-aminophenoxy)propanoate?
(3-amino-3-oxopropyl) 3-(2-aminophenoxy)propanoate has a molecular weight of 252.27 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl) 3-(2-aminophenoxy)propanoate is sourced from PubChem (CID 61314280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).