5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid

C14H20N2O4 — CID 115411509

IUPAC5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid
SMILESCOc1ccc(NC(=O)CCNC(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H20N2O4/c1-9(2)15-7-6-13(17)16-12-5-4-10(20-3)8-11(12)14(18)19/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyXLIDEXBDBVATEI-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.72
Rot. Bonds7

About 5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid

5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid (PubChem CID 115411509) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid
PubChem CID115411509
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid
SMILESCOc1ccc(NC(=O)CCNC(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H20N2O4/c1-9(2)15-7-6-13(17)16-12-5-4-10(20-3)8-11(12)14(18)19/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyXLIDEXBDBVATEI-UHFFFAOYSA-N
XLogP1.72
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(heptanoylamino)-5-methoxybenzoic acid
CID 115410928
5-methoxy-2-(octanoylamino)benzoic acid
CID 78980039
5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 115410936
methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate
CID 60854532
2-(butylcarbamoylamino)-5-methoxybenzoic acid
CID 115411198
N-(2-hydroxy-4-methoxyphenyl)-3-(methylamino)propanamide
CID 102695280
5-hydroxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid
CID 578470
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 115412131
5-hydroxy-2-(4-methylpentanoylamino)benzoic acid
CID 61406249
5-methoxy-2-(propylamino)benzoic acid
CID 54594237
2-(diethylcarbamoylamino)-5-methoxybenzoic acid
CID 113304987
4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854184

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid?
The IUPAC name of 5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid (CID 115411509) is 5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid.
What is the SMILES notation for 5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid?
The canonical SMILES for 5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid is COc1ccc(NC(=O)CCNC(C)C)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid?
The InChIKey is XLIDEXBDBVATEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(2)15-7-6-13(17)16-12-5-4-10(20-3)8-11(12)14(18)19/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid?
5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid is sourced from PubChem (CID 115411509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).