(2S)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid

C21H26N4O4 — CID 95860306

IUPAC(2S)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid
SMILESO=C(C[C@@H](CN1CCN(Cc2cccnc2)CC1)C(=O)O)Nc1ccc(O)cc1
InChIInChI=1S/C21H26N4O4/c26-19-5-3-18(4-6-19)23-20(27)12-17(21(28)29)15-25-10-8-24(9-11-25)14-16-2-1-7-22-13-16/h1-7,13,17,26H,8-12,14-15H2,(H,23,27)(H,28,29)/t17-/m0/s1
InChIKeyMOYQUNMQISLNPI-KRWDZBQOSA-N
MW398.46 g/mol
LogP1.63
Rot. Bonds8

About (2S)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid

(2S)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid (PubChem CID 95860306) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid
PubChem CID95860306
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name(2S)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid
SMILESO=C(C[C@@H](CN1CCN(Cc2cccnc2)CC1)C(=O)O)Nc1ccc(O)cc1
InChIInChI=1S/C21H26N4O4/c26-19-5-3-18(4-6-19)23-20(27)12-17(21(28)29)15-25-10-8-24(9-11-25)14-16-2-1-7-22-13-16/h1-7,13,17,26H,8-12,14-15H2,(H,23,27)(H,28,29)/t17-/m0/s1
InChIKeyMOYQUNMQISLNPI-KRWDZBQOSA-N
XLogP1.63
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid with MolForge

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Related Compounds

(2R)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 95860305
4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 53369388
(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648
N-(4-propan-2-ylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149206
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 55646921
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 52996743
4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 53370115
2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52996954
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid
CID 95389358
4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 53370314
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid?
The IUPAC name of (2S)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid (CID 95860306) is (2S)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid.
What is the SMILES notation for (2S)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid?
The canonical SMILES for (2S)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid is O=C(C[C@@H](CN1CCN(Cc2cccnc2)CC1)C(=O)O)Nc1ccc(O)cc1.
What is the InChIKey of (2S)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid?
The InChIKey is MOYQUNMQISLNPI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N4O4/c26-19-5-3-18(4-6-19)23-20(27)12-17(21(28)29)15-25-10-8-24(9-11-25)14-16-2-1-7-22-13-16/h1-7,13,17,26H,8-12,14-15H2,(H,23,27)(H,28,29)/t17-/m0/s1.
What are the key properties of (2S)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid?
(2S)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid has a molecular weight of 398.46 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid is sourced from PubChem (CID 95860306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).