(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid

C17H24N2O5 — CID 52902445

IUPAC(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1cccc(NC(=O)CC(CN2CCC(O)CC2)C(=O)O)c1
InChIInChI=1S/C17H24N2O5/c1-24-15-4-2-3-13(10-15)18-16(21)9-12(17(22)23)11-19-7-5-14(20)6-8-19/h2-4,10,12,14,20H,5-9,11H2,1H3,(H,18,21)(H,22,23)
InChIKeyOVCMOFMNBYFJSA-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.18
Rot. Bonds7

About (2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid

(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid (PubChem CID 52902445) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
PubChem CID52902445
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1cccc(NC(=O)CC(CN2CCC(O)CC2)C(=O)O)c1
InChIInChI=1S/C17H24N2O5/c1-24-15-4-2-3-13(10-15)18-16(21)9-12(17(22)23)11-19-7-5-14(20)6-8-19/h2-4,10,12,14,20H,5-9,11H2,1H3,(H,18,21)(H,22,23)
InChIKeyOVCMOFMNBYFJSA-UHFFFAOYSA-N
XLogP1.18
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 52996918
2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 53370671
(2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 95390241
(2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 95389539
4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 53369132
(2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 95389338
(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95389057
(2R)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobutanoic acid
CID 95388945
4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 56762650
(3R)-3-hydroxy-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63362733
4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 53370314
2-(azocan-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583685

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid (CID 52902445) is (2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid is COc1cccc(NC(=O)CC(CN2CCC(O)CC2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid?
The InChIKey is OVCMOFMNBYFJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-24-15-4-2-3-13(10-15)18-16(21)9-12(17(22)23)11-19-7-5-14(20)6-8-19/h2-4,10,12,14,20H,5-9,11H2,1H3,(H,18,21)(H,22,23).
What are the key properties of (2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid?
(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid has a molecular weight of 336.39 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 52902445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).