2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid

C12H17NO5 — CID 171881871

IUPAC2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid
SMILESCOc1ccc(C(O)C(O)CCN)c(C(=O)O)c1
InChIInChI=1S/C12H17NO5/c1-18-7-2-3-8(9(6-7)12(16)17)11(15)10(14)4-5-13/h2-3,6,10-11,14-15H,4-5,13H2,1H3,(H,16,17)
InChIKeyKMAWASHHAZYVRA-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.14
Rot. Bonds6

About 2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid

2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid (PubChem CID 171881871) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid
PubChem CID171881871
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid
SMILESCOc1ccc(C(O)C(O)CCN)c(C(=O)O)c1
InChIInChI=1S/C12H17NO5/c1-18-7-2-3-8(9(6-7)12(16)17)11(15)10(14)4-5-13/h2-3,6,10-11,14-15H,4-5,13H2,1H3,(H,16,17)
InChIKeyKMAWASHHAZYVRA-UHFFFAOYSA-N
XLogP0.14
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872914
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid
CID 171899788
2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171883663
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
CID 171881539
2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid
CID 171885455
2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide
CID 171894472
2-(3-amino-1,2-dihydroxypropyl)-5-methoxybenzohydrazide
CID 170828917
2-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881130
2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid
CID 171890830
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide
CID 171899846
2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid
CID 171881931
4-amino-1-(4-bromo-2-methoxyphenyl)butane-1,2-diol
CID 171882378

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid?
The IUPAC name of 2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid (CID 171881871) is 2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid.
What is the SMILES notation for 2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid?
The canonical SMILES for 2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid is COc1ccc(C(O)C(O)CCN)c(C(=O)O)c1.
What is the InChIKey of 2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid?
The InChIKey is KMAWASHHAZYVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-18-7-2-3-8(9(6-7)12(16)17)11(15)10(14)4-5-13/h2-3,6,10-11,14-15H,4-5,13H2,1H3,(H,16,17).
What are the key properties of 2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid?
2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid is sourced from PubChem (CID 171881871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).