benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

C26H30FN3O3 — CID 135142057

IUPACbenzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCN(N)c1ccc(C(CC(=O)OCc2ccccc2)c2ccc(C)c(CO)c2)c(F)c1N
InChIInChI=1S/C26H30FN3O3/c1-3-30(29)23-12-11-21(25(27)26(23)28)22(19-10-9-17(2)20(13-19)15-31)14-24(32)33-16-18-7-5-4-6-8-18/h4-13,22,31H,3,14-16,28-29H2,1-2H3
InChIKeyLEPMYWREJKEDEH-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.17
Rot. Bonds9

About benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (PubChem CID 135142057) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
PubChem CID135142057
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Namebenzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCN(N)c1ccc(C(CC(=O)OCc2ccccc2)c2ccc(C)c(CO)c2)c(F)c1N
InChIInChI=1S/C26H30FN3O3/c1-3-30(29)23-12-11-21(25(27)26(23)28)22(19-10-9-17(2)20(13-19)15-31)14-24(32)33-16-18-7-5-4-6-8-18/h4-13,22,31H,3,14-16,28-29H2,1-2H3
InChIKeyLEPMYWREJKEDEH-UHFFFAOYSA-N
XLogP4.17
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The IUPAC name of benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (CID 135142057) is benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The canonical SMILES for benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is CCN(N)c1ccc(C(CC(=O)OCc2ccccc2)c2ccc(C)c(CO)c2)c(F)c1N.
What is the InChIKey of benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The InChIKey is LEPMYWREJKEDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-3-30(29)23-12-11-21(25(27)26(23)28)22(19-10-9-17(2)20(13-19)15-31)14-24(32)33-16-18-7-5-4-6-8-18/h4-13,22,31H,3,14-16,28-29H2,1-2H3.
What are the key properties of benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate has a molecular weight of 451.54 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 135142057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).