methyl 3-oxo-4-(2,4,5-triaminophenyl)butanoate

C11H15N3O3 — CID 163498298

IUPACmethyl 3-oxo-4-(2,4,5-triaminophenyl)butanoate
SMILESCOC(=O)CC(=O)Cc1cc(N)c(N)cc1N
InChIInChI=1S/C11H15N3O3/c1-17-11(16)4-7(15)2-6-3-9(13)10(14)5-8(6)12/h3,5H,2,4,12-14H2,1H3
InChIKeyCSNUOYBTZPFAAP-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.11
Rot. Bonds4

About methyl 3-oxo-4-(2,4,5-triaminophenyl)butanoate

methyl 3-oxo-4-(2,4,5-triaminophenyl)butanoate (PubChem CID 163498298) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is methyl 3-oxo-4-(2,4,5-triaminophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-oxo-4-(2,4,5-triaminophenyl)butanoate
PubChem CID163498298
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Namemethyl 3-oxo-4-(2,4,5-triaminophenyl)butanoate
SMILESCOC(=O)CC(=O)Cc1cc(N)c(N)cc1N
InChIInChI=1S/C11H15N3O3/c1-17-11(16)4-7(15)2-6-3-9(13)10(14)5-8(6)12/h3,5H,2,4,12-14H2,1H3
InChIKeyCSNUOYBTZPFAAP-UHFFFAOYSA-N
XLogP0.11
TPSA121.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-amino-3,5-dibromophenyl)-3-oxobutanoate
CID 68854381
methyl 4-(3,5-dichlorophenyl)-3-oxobutanoate
CID 86725683
methyl 2-[4-amino-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356382
methyl 2-(2-amino-5-hydroxyphenyl)acetate
CID 84657776
methyl 2-(2-amino-4-fluorophenyl)acetate
CID 54072159
methyl 2-[3-amino-5-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 21029862
methyl 4-(2,3-difluorophenyl)-3-oxobutanoate
CID 45156338
methyl 2-(2-amino-4,6-dichlorophenyl)acetate
CID 131482461
ethane;methyl 2-[2-amino-4-(difluoromethyl)-5-methylphenyl]acetate
CID 143307153
(4-methoxy-4-oxobutyl) 3,5-diaminobenzoate
CID 61321796
2-(4,5-diamino-2-methoxyphenyl)acetic acid
CID 171010739
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4-(2,4,5-triaminophenyl)butanoate?
The IUPAC name of methyl 3-oxo-4-(2,4,5-triaminophenyl)butanoate (CID 163498298) is methyl 3-oxo-4-(2,4,5-triaminophenyl)butanoate.
What is the SMILES notation for methyl 3-oxo-4-(2,4,5-triaminophenyl)butanoate?
The canonical SMILES for methyl 3-oxo-4-(2,4,5-triaminophenyl)butanoate is COC(=O)CC(=O)Cc1cc(N)c(N)cc1N.
What is the InChIKey of methyl 3-oxo-4-(2,4,5-triaminophenyl)butanoate?
The InChIKey is CSNUOYBTZPFAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-17-11(16)4-7(15)2-6-3-9(13)10(14)5-8(6)12/h3,5H,2,4,12-14H2,1H3.
What are the key properties of methyl 3-oxo-4-(2,4,5-triaminophenyl)butanoate?
methyl 3-oxo-4-(2,4,5-triaminophenyl)butanoate has a molecular weight of 237.26 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4-(2,4,5-triaminophenyl)butanoate is sourced from PubChem (CID 163498298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).