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

C14H19NO6 — CID 171883663

IUPAC2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid
SMILESCOc1ccc(C(O)C(O)CCNC(C)=O)c(C(=O)O)c1
InChIInChI=1S/C14H19NO6/c1-8(16)15-6-5-12(17)13(18)10-4-3-9(21-2)7-11(10)14(19)20/h3-4,7,12-13,17-18H,5-6H2,1-2H3,(H,15,16)(H,19,20)
InChIKeyBRTFDRDRAYHPAY-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.31
Rot. Bonds7

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

2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid (PubChem CID 171883663) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid
PubChem CID171883663
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid
SMILESCOc1ccc(C(O)C(O)CCNC(C)=O)c(C(=O)O)c1
InChIInChI=1S/C14H19NO6/c1-8(16)15-6-5-12(17)13(18)10-4-3-9(21-2)7-11(10)14(19)20/h3-4,7,12-13,17-18H,5-6H2,1-2H3,(H,15,16)(H,19,20)
InChIKeyBRTFDRDRAYHPAY-UHFFFAOYSA-N
XLogP0.31
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid
CID 171885455
5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872914
N-[4-(2-amino-4-methoxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883166
2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171881871
2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid
CID 171890830
2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid
CID 171883966
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid
CID 171899788
4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171883626
4-(4-acetamido-1,2-dihydroxybutyl)thiophene-3-carboxylic acid
CID 171882637
4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid
CID 171883510
2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide
CID 171894472
N-[4-(2-acetylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883001

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid?
The IUPAC name of 2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid (CID 171883663) is 2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid.
What is the SMILES notation for 2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid?
The canonical SMILES for 2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid is COc1ccc(C(O)C(O)CCNC(C)=O)c(C(=O)O)c1.
What is the InChIKey of 2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid?
The InChIKey is BRTFDRDRAYHPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-8(16)15-6-5-12(17)13(18)10-4-3-9(21-2)7-11(10)14(19)20/h3-4,7,12-13,17-18H,5-6H2,1-2H3,(H,15,16)(H,19,20).
What are the key properties of 2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid?
2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid has a molecular weight of 297.31 g/mol, XLogP of 0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid is sourced from PubChem (CID 171883663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).