(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid

C21H25N3O3 — CID 52900648

IUPAC(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
SMILESO=C(C[C@@H](CN1CCN(c2ccccc2)CC1)C(=O)O)Nc1ccccc1
InChIInChI=1S/C21H25N3O3/c25-20(22-18-7-3-1-4-8-18)15-17(21(26)27)16-23-11-13-24(14-12-23)19-9-5-2-6-10-19/h1-10,17H,11-16H2,(H,22,25)(H,26,27)/t17-/m0/s1
InChIKeyLWIVPGRYBJKNPX-KRWDZBQOSA-N
MW367.45 g/mol
LogP2.54
Rot. Bonds7

About (2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid

(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid (PubChem CID 52900648) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
PubChem CID52900648
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
SMILESO=C(C[C@@H](CN1CCN(c2ccccc2)CC1)C(=O)O)Nc1ccccc1
InChIInChI=1S/C21H25N3O3/c25-20(22-18-7-3-1-4-8-18)15-17(21(26)27)16-23-11-13-24(14-12-23)19-9-5-2-6-10-19/h1-10,17H,11-16H2,(H,22,25)(H,26,27)/t17-/m0/s1
InChIKeyLWIVPGRYBJKNPX-KRWDZBQOSA-N
XLogP2.54
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
(2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 95389539
4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 53370115
(2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 52903066
4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 56762650
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
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
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902827
2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid
CID 53369841
(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95389057

Frequently Asked Questions

What is the IUPAC name of (2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid?
The IUPAC name of (2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid (CID 52900648) is (2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid.
What is the SMILES notation for (2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid?
The canonical SMILES for (2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid is O=C(C[C@@H](CN1CCN(c2ccccc2)CC1)C(=O)O)Nc1ccccc1.
What is the InChIKey of (2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid?
The InChIKey is LWIVPGRYBJKNPX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-20(22-18-7-3-1-4-8-18)15-17(21(26)27)16-23-11-13-24(14-12-23)19-9-5-2-6-10-19/h1-10,17H,11-16H2,(H,22,25)(H,26,27)/t17-/m0/s1.
What are the key properties of (2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid?
(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid has a molecular weight of 367.45 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid is sourced from PubChem (CID 52900648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).