(2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid

C21H27ClN4O4 — CID 95389324

IUPAC(2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid
SMILESCc1noc(C)c1CN1CCN(C[C@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)O)CC1
InChIInChI=1S/C21H27ClN4O4/c1-14-19(15(2)30-24-14)13-26-9-7-25(8-10-26)12-16(21(28)29)11-20(27)23-18-5-3-17(22)4-6-18/h3-6,16H,7-13H2,1-2H3,(H,23,27)(H,28,29)/t16-/m0/s1
InChIKeyQUCMSCOCJWXLPF-INIZCTEOSA-N
MW434.92 g/mol
LogP2.79
Rot. Bonds8

About (2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid

(2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid (PubChem CID 95389324) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is (2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid
PubChem CID95389324
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Name(2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid
SMILESCc1noc(C)c1CN1CCN(C[C@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)O)CC1
InChIInChI=1S/C21H27ClN4O4/c1-14-19(15(2)30-24-14)13-26-9-7-25(8-10-26)12-16(21(28)29)11-20(27)23-18-5-3-17(22)4-6-18/h3-6,16H,7-13H2,1-2H3,(H,23,27)(H,28,29)/t16-/m0/s1
InChIKeyQUCMSCOCJWXLPF-INIZCTEOSA-N
XLogP2.79
TPSA98.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-[(2-chlorophenyl)methylamino]-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 95391565
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 53369388
(2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
CID 95388575
4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 53370115
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 47022600
2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52996954
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902827
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110646606
(1R)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-1-phenylethanol
CID 95161589
(2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95859297
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621937

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid (CID 95389324) is (2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid is Cc1noc(C)c1CN1CCN(C[C@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)O)CC1.
What is the InChIKey of (2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid?
The InChIKey is QUCMSCOCJWXLPF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27ClN4O4/c1-14-19(15(2)30-24-14)13-26-9-7-25(8-10-26)12-16(21(28)29)11-20(27)23-18-5-3-17(22)4-6-18/h3-6,16H,7-13H2,1-2H3,(H,23,27)(H,28,29)/t16-/m0/s1.
What are the key properties of (2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid?
(2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid has a molecular weight of 434.92 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 95389324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).