[2-(aminomethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl] 2-(aminomethyl)-3-(4-methoxyphenyl)propanoate

C25H34N2O5 — CID 87701527

IUPAC[2-(aminomethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl] 2-(aminomethyl)-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CC(CN)C(=O)OC(=O)C(CN)Cc2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H34N2O5/c1-25(2,3)32-22-11-7-18(8-12-22)14-20(16-27)24(29)31-23(28)19(15-26)13-17-5-9-21(30-4)10-6-17/h5-12,19-20H,13-16,26-27H2,1-4H3
InChIKeyKUHLEPOHUZIFFU-UHFFFAOYSA-N
MW442.56 g/mol
LogP2.88
Rot. Bonds10

About [2-(aminomethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl] 2-(aminomethyl)-3-(4-methoxyphenyl)propanoate

[2-(aminomethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl] 2-(aminomethyl)-3-(4-methoxyphenyl)propanoate (PubChem CID 87701527) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is [2-(aminomethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl] 2-(aminomethyl)-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(aminomethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl] 2-(aminomethyl)-3-(4-methoxyphenyl)propanoate
PubChem CID87701527
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name[2-(aminomethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl] 2-(aminomethyl)-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CC(CN)C(=O)OC(=O)C(CN)Cc2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H34N2O5/c1-25(2,3)32-22-11-7-18(8-12-22)14-20(16-27)24(29)31-23(28)19(15-26)13-17-5-9-21(30-4)10-6-17/h5-12,19-20H,13-16,26-27H2,1-4H3
InChIKeyKUHLEPOHUZIFFU-UHFFFAOYSA-N
XLogP2.88
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate
CID 103522430
methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate
CID 43148220
1-amino-3-(4-methoxyphenyl)propan-2-ol;hydrochloride
CID 67019748
4-[(4-methoxyphenyl)methyl]hexan-3-one
CID 112507898
2-[(4-methoxyphenyl)methyl]butanediamide
CID 70065989
1-(4-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 62394123
2-fluoro-3-(4-methoxyphenyl)propan-1-amine
CID 84718779
2-[(4-methoxyphenyl)methyl]hexanediamide
CID 146373725
methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate
CID 43148192
tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 44890957
3-[(4-methoxyphenyl)methyl]hexadecan-2-one
CID 70021103
3-amino-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 150105030

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl] 2-(aminomethyl)-3-(4-methoxyphenyl)propanoate?
The IUPAC name of [2-(aminomethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl] 2-(aminomethyl)-3-(4-methoxyphenyl)propanoate (CID 87701527) is [2-(aminomethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl] 2-(aminomethyl)-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [2-(aminomethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl] 2-(aminomethyl)-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [2-(aminomethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl] 2-(aminomethyl)-3-(4-methoxyphenyl)propanoate is COc1ccc(CC(CN)C(=O)OC(=O)C(CN)Cc2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of [2-(aminomethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl] 2-(aminomethyl)-3-(4-methoxyphenyl)propanoate?
The InChIKey is KUHLEPOHUZIFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-25(2,3)32-22-11-7-18(8-12-22)14-20(16-27)24(29)31-23(28)19(15-26)13-17-5-9-21(30-4)10-6-17/h5-12,19-20H,13-16,26-27H2,1-4H3.
What are the key properties of [2-(aminomethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl] 2-(aminomethyl)-3-(4-methoxyphenyl)propanoate?
[2-(aminomethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl] 2-(aminomethyl)-3-(4-methoxyphenyl)propanoate has a molecular weight of 442.56 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl] 2-(aminomethyl)-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 87701527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).