3-[1-[(2-acetyloxyphenyl)methyl]imidazol-4-yl]-2-(3-aminopropanoylamino)propanoic acid

C18H22N4O5 — CID 68815720

IUPAC3-[1-[(2-acetyloxyphenyl)methyl]imidazol-4-yl]-2-(3-aminopropanoylamino)propanoic acid
SMILESCC(=O)Oc1ccccc1Cn1cnc(CC(NC(=O)CCN)C(=O)O)c1
InChIInChI=1S/C18H22N4O5/c1-12(23)27-16-5-3-2-4-13(16)9-22-10-14(20-11-22)8-15(18(25)26)21-17(24)6-7-19/h2-5,10-11,15H,6-9,19H2,1H3,(H,21,24)(H,25,26)
InChIKeyVDRLRTNEDAIKEF-UHFFFAOYSA-N
MW374.40 g/mol
LogP0.32
Rot. Bonds9

About 3-[1-[(2-acetyloxyphenyl)methyl]imidazol-4-yl]-2-(3-aminopropanoylamino)propanoic acid

3-[1-[(2-acetyloxyphenyl)methyl]imidazol-4-yl]-2-(3-aminopropanoylamino)propanoic acid (PubChem CID 68815720) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-[1-[(2-acetyloxyphenyl)methyl]imidazol-4-yl]-2-(3-aminopropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-[1-[(2-acetyloxyphenyl)methyl]imidazol-4-yl]-2-(3-aminopropanoylamino)propanoic acid
PubChem CID68815720
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name3-[1-[(2-acetyloxyphenyl)methyl]imidazol-4-yl]-2-(3-aminopropanoylamino)propanoic acid
SMILESCC(=O)Oc1ccccc1Cn1cnc(CC(NC(=O)CCN)C(=O)O)c1
InChIInChI=1S/C18H22N4O5/c1-12(23)27-16-5-3-2-4-13(16)9-22-10-14(20-11-22)8-15(18(25)26)21-17(24)6-7-19/h2-5,10-11,15H,6-9,19H2,1H3,(H,21,24)(H,25,26)
InChIKeyVDRLRTNEDAIKEF-UHFFFAOYSA-N
XLogP0.32
TPSA136.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[1-[(2-acetyloxyphenyl)methyl]imidazol-4-yl]-2-(3-aminopropanoylamino)propanoic acid 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

2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid
CID 68621436
benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate
CID 54045687
methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate
CID 70857209
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide
CID 119703884
zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc
CID 177273605
[2-(aminomethyl)phenyl] acetate;oxalic acid
CID 70035962
(2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid
CID 154090472
3-(4-acetyloxyphenyl)-2-[3-(2-chlorophenoxy)propanoylamino]propanoic acid
CID 108802284
(2R)-2-acetamido-3-(1-tritylimidazol-4-yl)propanoic acid
CID 98008916
[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 7019739
methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate
CID 11781669
(2R)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010585

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-acetyloxyphenyl)methyl]imidazol-4-yl]-2-(3-aminopropanoylamino)propanoic acid?
The IUPAC name of 3-[1-[(2-acetyloxyphenyl)methyl]imidazol-4-yl]-2-(3-aminopropanoylamino)propanoic acid (CID 68815720) is 3-[1-[(2-acetyloxyphenyl)methyl]imidazol-4-yl]-2-(3-aminopropanoylamino)propanoic acid.
What is the SMILES notation for 3-[1-[(2-acetyloxyphenyl)methyl]imidazol-4-yl]-2-(3-aminopropanoylamino)propanoic acid?
The canonical SMILES for 3-[1-[(2-acetyloxyphenyl)methyl]imidazol-4-yl]-2-(3-aminopropanoylamino)propanoic acid is CC(=O)Oc1ccccc1Cn1cnc(CC(NC(=O)CCN)C(=O)O)c1.
What is the InChIKey of 3-[1-[(2-acetyloxyphenyl)methyl]imidazol-4-yl]-2-(3-aminopropanoylamino)propanoic acid?
The InChIKey is VDRLRTNEDAIKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-12(23)27-16-5-3-2-4-13(16)9-22-10-14(20-11-22)8-15(18(25)26)21-17(24)6-7-19/h2-5,10-11,15H,6-9,19H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 3-[1-[(2-acetyloxyphenyl)methyl]imidazol-4-yl]-2-(3-aminopropanoylamino)propanoic acid?
3-[1-[(2-acetyloxyphenyl)methyl]imidazol-4-yl]-2-(3-aminopropanoylamino)propanoic acid has a molecular weight of 374.40 g/mol, XLogP of 0.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-acetyloxyphenyl)methyl]imidazol-4-yl]-2-(3-aminopropanoylamino)propanoic acid is sourced from PubChem (CID 68815720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).