5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid

C14H19NO5 — CID 115410936

IUPAC5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
SMILESCOCC(C)CC(=O)Nc1ccc(OC)cc1C(=O)O
InChIInChI=1S/C14H19NO5/c1-9(8-19-2)6-13(16)15-12-5-4-10(20-3)7-11(12)14(17)18/h4-5,7,9H,6,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyKGAVWOOWGWBARU-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.00
Rot. Bonds7

About 5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid

5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid (PubChem CID 115410936) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
PubChem CID115410936
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
SMILESCOCC(C)CC(=O)Nc1ccc(OC)cc1C(=O)O
InChIInChI=1S/C14H19NO5/c1-9(8-19-2)6-13(16)15-12-5-4-10(20-3)7-11(12)14(17)18/h4-5,7,9H,6,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyKGAVWOOWGWBARU-UHFFFAOYSA-N
XLogP2.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 115411509
N-(2-amino-4-hydroxyphenyl)-4-methoxy-3-methylbutanamide
CID 107697356
4-hydroxy-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 107264668
2-(heptanoylamino)-5-methoxybenzoic acid
CID 115410928
5-methoxy-2-(octanoylamino)benzoic acid
CID 78980039
5-hydroxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid
CID 578470
4-iodo-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 112750047
5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
CID 115412279
5-methoxy-2-[[2-(tetrazol-1-yl)acetyl]amino]benzoic acid
CID 78980899
2-(diethylcarbamoylamino)-5-methoxybenzoic acid
CID 113304987
2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid
CID 104829305
5-methoxy-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 115412185

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid?
The IUPAC name of 5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid (CID 115410936) is 5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid.
What is the SMILES notation for 5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid?
The canonical SMILES for 5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid is COCC(C)CC(=O)Nc1ccc(OC)cc1C(=O)O.
What is the InChIKey of 5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid?
The InChIKey is KGAVWOOWGWBARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9(8-19-2)6-13(16)15-12-5-4-10(20-3)7-11(12)14(17)18/h4-5,7,9H,6,8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid?
5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid is sourced from PubChem (CID 115410936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).