[4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride

C17H25ClN2O5 — CID 173122253

IUPAC[4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride
SMILESCC(C)C(=O)Oc1ccc(CC(N)C(N)=O)cc1OC(=O)C(C)C.Cl
InChIInChI=1S/C17H24N2O5.ClH/c1-9(2)16(21)23-13-6-5-11(7-12(18)15(19)20)8-14(13)24-17(22)10(3)4;/h5-6,8-10,12H,7,18H2,1-4H3,(H2,19,20);1H
InChIKeyICTYORNCHOLSJG-UHFFFAOYSA-N
MW372.85 g/mol
LogP1.59
Rot. Bonds7

About [4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride

[4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride (PubChem CID 173122253) has the molecular formula C17H25ClN2O5 and a molecular weight of 372.85 g/mol. Its IUPAC name is [4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Name[4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride
PubChem CID173122253
Molecular FormulaC17H25ClN2O5
Molecular Weight372.85 g/mol
Exact Mass372.15
IUPAC Name[4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride
SMILESCC(C)C(=O)Oc1ccc(CC(N)C(N)=O)cc1OC(=O)C(C)C.Cl
InChIInChI=1S/C17H24N2O5.ClH/c1-9(2)16(21)23-13-6-5-11(7-12(18)15(19)20)8-14(13)24-17(22)10(3)4;/h5-6,8-10,12H,7,18H2,1-4H3,(H2,19,20);1H
InChIKeyICTYORNCHOLSJG-UHFFFAOYSA-N
XLogP1.59
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 16739134
[4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 143538894
[4-[(2S)-2,3-diamino-3-oxopropyl]-2-propanoyloxyphenyl] propanoate
CID 24759853
[4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate
CID 76723253
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
[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 18510202
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90766136
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 66946808
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 91234142
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propanoyloxypropoxy]propyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90693973
[4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 66947431

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride?
The IUPAC name of [4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride (CID 173122253) is [4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride.
What is the SMILES notation for [4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride?
The canonical SMILES for [4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride is CC(C)C(=O)Oc1ccc(CC(N)C(N)=O)cc1OC(=O)C(C)C.Cl.
What is the InChIKey of [4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride?
The InChIKey is ICTYORNCHOLSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5.ClH/c1-9(2)16(21)23-13-6-5-11(7-12(18)15(19)20)8-14(13)24-17(22)10(3)4;/h5-6,8-10,12H,7,18H2,1-4H3,(H2,19,20);1H.
What are the key properties of [4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride?
[4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride has a molecular weight of 372.85 g/mol, XLogP of 1.59, 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-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride is sourced from PubChem (CID 173122253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).