(2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid

C21H29ClN4O4 — CID 95388575

IUPAC(2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
SMILESO=C(C[C@@H](CN1CCN(CC(=O)N2CCCC2)CC1)C(=O)O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN4O4/c22-17-3-5-18(6-4-17)23-19(27)13-16(21(29)30)14-24-9-11-25(12-10-24)15-20(28)26-7-1-2-8-26/h3-6,16H,1-2,7-15H2,(H,23,27)(H,29,30)/t16-/m0/s1
InChIKeyHRJHNYDJXNOCMF-INIZCTEOSA-N
MW436.94 g/mol
LogP1.61
Rot. Bonds8

About (2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid

(2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid (PubChem CID 95388575) has the molecular formula C21H29ClN4O4 and a molecular weight of 436.94 g/mol. Its IUPAC name is (2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
PubChem CID95388575
Molecular FormulaC21H29ClN4O4
Molecular Weight436.94 g/mol
Exact Mass436.19
IUPAC Name(2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
SMILESO=C(C[C@@H](CN1CCN(CC(=O)N2CCCC2)CC1)C(=O)O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN4O4/c22-17-3-5-18(6-4-17)23-19(27)13-16(21(29)30)14-24-9-11-25(12-10-24)15-20(28)26-7-1-2-8-26/h3-6,16H,1-2,7-15H2,(H,23,27)(H,29,30)/t16-/m0/s1
InChIKeyHRJHNYDJXNOCMF-INIZCTEOSA-N
XLogP1.61
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid
CID 95389358
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 53370115
4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 53369388
(2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95859297
N-(4-chlorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942039
(2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 95389324
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
N-(4-chlorophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide
CID 51362513
(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902259
(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid?
The IUPAC name of (2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid (CID 95388575) is (2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid.
What is the SMILES notation for (2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid?
The canonical SMILES for (2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid is O=C(C[C@@H](CN1CCN(CC(=O)N2CCCC2)CC1)C(=O)O)Nc1ccc(Cl)cc1.
What is the InChIKey of (2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid?
The InChIKey is HRJHNYDJXNOCMF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29ClN4O4/c22-17-3-5-18(6-4-17)23-19(27)13-16(21(29)30)14-24-9-11-25(12-10-24)15-20(28)26-7-1-2-8-26/h3-6,16H,1-2,7-15H2,(H,23,27)(H,29,30)/t16-/m0/s1.
What are the key properties of (2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid?
(2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid has a molecular weight of 436.94 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid is sourced from PubChem (CID 95388575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).