[4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate

C15H20N2O5 — CID 76723253

IUPAC[4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(CC(N)C(N)=O)cc1OC(=O)CC
InChIInChI=1S/C15H20N2O5/c1-3-13(18)21-11-6-5-9(7-10(16)15(17)20)8-12(11)22-14(19)4-2/h5-6,8,10H,3-4,7,16H2,1-2H3,(H2,17,20)
InChIKeyIHPUJVOZKQWASG-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.67
Rot. Bonds7

About [4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate

[4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate (PubChem CID 76723253) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is [4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate.

Molecular Properties

Compound Name[4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate
PubChem CID76723253
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name[4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(CC(N)C(N)=O)cc1OC(=O)CC
InChIInChI=1S/C15H20N2O5/c1-3-13(18)21-11-6-5-9(7-10(16)15(17)20)8-12(11)22-14(19)4-2/h5-6,8,10H,3-4,7,16H2,1-2H3,(H2,17,20)
InChIKeyIHPUJVOZKQWASG-UHFFFAOYSA-N
XLogP0.67
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-2,3-diamino-3-oxopropyl]-2-propanoyloxyphenyl] propanoate
CID 24759853
[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 16739134
[4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride
CID 173122253
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate;hydrochloride
CID 46935248
[(3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66948102
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 91482488
(4-ethyl-2-propanoyloxyphenyl) propanoate
CID 90024003
[4-(bromomethyl)-2-propanoyloxyphenyl] propanoate
CID 22615901
[(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate
CID 91243418
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propanoyloxypropoxy]propyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90693973
[4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate
CID 68919389

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate?
The IUPAC name of [4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate (CID 76723253) is [4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate.
What is the SMILES notation for [4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate?
The canonical SMILES for [4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate is CCC(=O)Oc1ccc(CC(N)C(N)=O)cc1OC(=O)CC.
What is the InChIKey of [4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate?
The InChIKey is IHPUJVOZKQWASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-3-13(18)21-11-6-5-9(7-10(16)15(17)20)8-12(11)22-14(19)4-2/h5-6,8,10H,3-4,7,16H2,1-2H3,(H2,17,20).
What are the key properties of [4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate?
[4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate has a molecular weight of 308.33 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate is sourced from PubChem (CID 76723253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).