3,4-bis(3-methylbutanoylamino)benzoic acid

C17H24N2O4 — CID 5099816

IUPAC3,4-bis(3-methylbutanoylamino)benzoic acid
SMILESCC(C)CC(=O)Nc1ccc(C(=O)O)cc1NC(=O)CC(C)C
InChIInChI=1S/C17H24N2O4/c1-10(2)7-15(20)18-13-6-5-12(17(22)23)9-14(13)19-16(21)8-11(3)4/h5-6,9-11H,7-8H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyRXLLTTZSNVZESL-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.35
Rot. Bonds7

About 3,4-bis(3-methylbutanoylamino)benzoic acid

3,4-bis(3-methylbutanoylamino)benzoic acid (PubChem CID 5099816) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3,4-bis(3-methylbutanoylamino)benzoic acid.

Molecular Properties

Compound Name3,4-bis(3-methylbutanoylamino)benzoic acid
PubChem CID5099816
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name3,4-bis(3-methylbutanoylamino)benzoic acid
SMILESCC(C)CC(=O)Nc1ccc(C(=O)O)cc1NC(=O)CC(C)C
InChIInChI=1S/C17H24N2O4/c1-10(2)7-15(20)18-13-6-5-12(17(22)23)9-14(13)19-16(21)8-11(3)4/h5-6,9-11H,7-8H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyRXLLTTZSNVZESL-UHFFFAOYSA-N
XLogP3.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-diacetamidobenzoic acid
CID 2735923
N-(2-acetamido-5-fluorophenyl)-3-methylbutanamide
CID 113092923
4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834626
4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 107264758
ethyl 4-(ethylamino)-3-(3-methylbutanoylamino)benzoate
CID 78843297
2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269531
3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid
CID 57478924
5-ethyl-2-(3-methylbutanoylamino)benzoic acid
CID 110465723
4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid
CID 59808561
4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid
CID 119168800
N-[4-methoxy-2-(3-methylbutanoylamino)phenyl]-4-(3-methylbutanoylamino)benzamide
CID 17341352
4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid
CID 107812441

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3-methylbutanoylamino)benzoic acid?
The IUPAC name of 3,4-bis(3-methylbutanoylamino)benzoic acid (CID 5099816) is 3,4-bis(3-methylbutanoylamino)benzoic acid.
What is the SMILES notation for 3,4-bis(3-methylbutanoylamino)benzoic acid?
The canonical SMILES for 3,4-bis(3-methylbutanoylamino)benzoic acid is CC(C)CC(=O)Nc1ccc(C(=O)O)cc1NC(=O)CC(C)C.
What is the InChIKey of 3,4-bis(3-methylbutanoylamino)benzoic acid?
The InChIKey is RXLLTTZSNVZESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-10(2)7-15(20)18-13-6-5-12(17(22)23)9-14(13)19-16(21)8-11(3)4/h5-6,9-11H,7-8H2,1-4H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 3,4-bis(3-methylbutanoylamino)benzoic acid?
3,4-bis(3-methylbutanoylamino)benzoic acid has a molecular weight of 320.39 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3-methylbutanoylamino)benzoic acid is sourced from PubChem (CID 5099816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).