3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid

C18H21NO6 — CID 25111816

IUPAC3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid
SMILESCC1=CC(=O)[C@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)CC1
InChIInChI=1S/C18H21NO6/c1-10-5-7-18(2,13(21)9-10)8-6-14(22)19-15-12(20)4-3-11(16(15)23)17(24)25/h3-4,9,20,23H,5-8H2,1-2H3,(H,19,22)(H,24,25)/t18-/m0/s1
InChIKeyVTPHWGOCFATMRF-SFHVURJKSA-N
MW347.37 g/mol
LogP2.83
Rot. Bonds5

About 3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid

3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid (PubChem CID 25111816) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid
PubChem CID25111816
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid
SMILESCC1=CC(=O)[C@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)CC1
InChIInChI=1S/C18H21NO6/c1-10-5-7-18(2,13(21)9-10)8-6-14(22)19-15-12(20)4-3-11(16(15)23)17(24)25/h3-4,9,20,23H,5-8H2,1-2H3,(H,19,22)(H,24,25)/t18-/m0/s1
InChIKeyVTPHWGOCFATMRF-SFHVURJKSA-N
XLogP2.83
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid?
The IUPAC name of 3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid (CID 25111816) is 3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid.
What is the SMILES notation for 3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid?
The canonical SMILES for 3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid is CC1=CC(=O)[C@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)CC1.
What is the InChIKey of 3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid?
The InChIKey is VTPHWGOCFATMRF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21NO6/c1-10-5-7-18(2,13(21)9-10)8-6-14(22)19-15-12(20)4-3-11(16(15)23)17(24)25/h3-4,9,20,23H,5-8H2,1-2H3,(H,19,22)(H,24,25)/t18-/m0/s1.
What are the key properties of 3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid?
3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid has a molecular weight of 347.37 g/mol, XLogP of 2.83, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid is sourced from PubChem (CID 25111816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).