2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid

C18H26N2O3 — CID 95054173

IUPAC2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid
SMILESCC(C)CC(=O)Nc1ccc(N2CCC[C@H](C)C2)cc1C(=O)O
InChIInChI=1S/C18H26N2O3/c1-12(2)9-17(21)19-16-7-6-14(10-15(16)18(22)23)20-8-4-5-13(3)11-20/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3,(H,19,21)(H,22,23)/t13-/m0/s1
InChIKeyPVSKIZOBZXXWTC-ZDUSSCGKSA-N
MW318.42 g/mol
LogP3.61
Rot. Bonds5

About 2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid

2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid (PubChem CID 95054173) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid
PubChem CID95054173
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid
SMILESCC(C)CC(=O)Nc1ccc(N2CCC[C@H](C)C2)cc1C(=O)O
InChIInChI=1S/C18H26N2O3/c1-12(2)9-17(21)19-16-7-6-14(10-15(16)18(22)23)20-8-4-5-13(3)11-20/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3,(H,19,21)(H,22,23)/t13-/m0/s1
InChIKeyPVSKIZOBZXXWTC-ZDUSSCGKSA-N
XLogP3.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropanecarbonylamino)-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 93065765
2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50782545
2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95054138
2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 178109736
2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146058003
2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid
CID 62945909
2-(3-cyclopropylpropanoylamino)-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid
CID 178109670
5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid
CID 50782827
2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 178109781
N-[5-(3-methylpiperidin-1-yl)-2-pyridinyl]propanamide
CID 113030760
5-ethyl-2-(3-methylbutanoylamino)benzoic acid
CID 110465723
2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269531

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid?
The IUPAC name of 2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid (CID 95054173) is 2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid.
What is the SMILES notation for 2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid?
The canonical SMILES for 2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid is CC(C)CC(=O)Nc1ccc(N2CCC[C@H](C)C2)cc1C(=O)O.
What is the InChIKey of 2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid?
The InChIKey is PVSKIZOBZXXWTC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-12(2)9-17(21)19-16-7-6-14(10-15(16)18(22)23)20-8-4-5-13(3)11-20/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3,(H,19,21)(H,22,23)/t13-/m0/s1.
What are the key properties of 2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid?
2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid has a molecular weight of 318.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid is sourced from PubChem (CID 95054173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).