(2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid

C22H27N3O5 — CID 95389539

IUPAC(2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
SMILESCOc1cccc(N2CCN(C[C@H](CC(=O)Nc3cccc(O)c3)C(=O)O)CC2)c1
InChIInChI=1S/C22H27N3O5/c1-30-20-7-3-5-18(14-20)25-10-8-24(9-11-25)15-16(22(28)29)12-21(27)23-17-4-2-6-19(26)13-17/h2-7,13-14,16,26H,8-12,15H2,1H3,(H,23,27)(H,28,29)/t16-/m0/s1
InChIKeyUXUBQXPJZIYTJQ-INIZCTEOSA-N
MW413.47 g/mol
LogP2.25
Rot. Bonds8

About (2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid

(2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid (PubChem CID 95389539) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
PubChem CID95389539
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name(2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
SMILESCOc1cccc(N2CCN(C[C@H](CC(=O)Nc3cccc(O)c3)C(=O)O)CC2)c1
InChIInChI=1S/C22H27N3O5/c1-30-20-7-3-5-18(14-20)25-10-8-24(9-11-25)15-16(22(28)29)12-21(27)23-17-4-2-6-19(26)13-17/h2-7,13-14,16,26H,8-12,15H2,1H3,(H,23,27)(H,28,29)/t16-/m0/s1
InChIKeyUXUBQXPJZIYTJQ-INIZCTEOSA-N
XLogP2.25
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 53370314
4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 53369132
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-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648
(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 52902445
(2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 95389338
2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid
CID 53369841
4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 56762650
(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95389057
N-(3-bromophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 2698418

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid (CID 95389539) is (2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid is COc1cccc(N2CCN(C[C@H](CC(=O)Nc3cccc(O)c3)C(=O)O)CC2)c1.
What is the InChIKey of (2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid?
The InChIKey is UXUBQXPJZIYTJQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-30-20-7-3-5-18(14-20)25-10-8-24(9-11-25)15-16(22(28)29)12-21(27)23-17-4-2-6-19(26)13-17/h2-7,13-14,16,26H,8-12,15H2,1H3,(H,23,27)(H,28,29)/t16-/m0/s1.
What are the key properties of (2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid?
(2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid has a molecular weight of 413.47 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 95389539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).