methyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)benzoate

C11H14N2O5 — CID 171868834

IUPACmethyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)benzoate
SMILESCOC(=O)c1cc(C(O)C(O)C(N)=O)ccc1N
InChIInChI=1S/C11H14N2O5/c1-18-11(17)6-4-5(2-3-7(6)12)8(14)9(15)10(13)16/h2-4,8-9,14-15H,12H2,1H3,(H2,13,16)
InChIKeyOLJKIBYWLHGZIT-UHFFFAOYSA-N
MW254.24 g/mol
LogP-1.07
Rot. Bonds4

About methyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)benzoate

methyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)benzoate (PubChem CID 171868834) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is methyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)benzoate
PubChem CID171868834
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Namemethyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)benzoate
SMILESCOC(=O)c1cc(C(O)C(O)C(N)=O)ccc1N
InChIInChI=1S/C11H14N2O5/c1-18-11(17)6-4-5(2-3-7(6)12)8(14)9(15)10(13)16/h2-4,8-9,14-15H,12H2,1H3,(H2,13,16)
InChIKeyOLJKIBYWLHGZIT-UHFFFAOYSA-N
XLogP-1.07
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)pyridine-3-carboxylate
CID 171868795
3-(4-amino-3-bromophenyl)-2,3-dihydroxypropanamide
CID 171869258
methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863832
3-(3-amino-4-fluorophenyl)-2,3-dihydroxypropanamide
CID 171867878
CID 144556963
CID 144556963
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 2-amino-5-methoxybenzoate
CID 13052275
methyl 2-amino-5-propan-2-yloxybenzoate
CID 13052308
2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864523
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
ethyl 2-amino-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891137
methyl 2-amino-5-methylsulfanylbenzoate
CID 12719204

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)benzoate?
The IUPAC name of methyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)benzoate (CID 171868834) is methyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)benzoate.
What is the SMILES notation for methyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)benzoate?
The canonical SMILES for methyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)benzoate is COC(=O)c1cc(C(O)C(O)C(N)=O)ccc1N.
What is the InChIKey of methyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)benzoate?
The InChIKey is OLJKIBYWLHGZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-18-11(17)6-4-5(2-3-7(6)12)8(14)9(15)10(13)16/h2-4,8-9,14-15H,12H2,1H3,(H2,13,16).
What are the key properties of methyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)benzoate?
methyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)benzoate has a molecular weight of 254.24 g/mol, XLogP of -1.07, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)benzoate is sourced from PubChem (CID 171868834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).