(2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid

C18H27N3O5 — CID 95390241

IUPAC(2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1cccc(NC(=O)C[C@@H](CN2CCN(CCO)CC2)C(=O)O)c1
InChIInChI=1S/C18H27N3O5/c1-26-16-4-2-3-15(12-16)19-17(23)11-14(18(24)25)13-21-7-5-20(6-8-21)9-10-22/h2-4,12,14,22H,5-11,13H2,1H3,(H,19,23)(H,24,25)/t14-/m0/s1
InChIKeyVRWCUZJCBNFBRO-AWEZNQCLSA-N
MW365.43 g/mol
LogP0.33
Rot. Bonds9

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

(2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid (PubChem CID 95390241) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
PubChem CID95390241
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name(2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1cccc(NC(=O)C[C@@H](CN2CCN(CCO)CC2)C(=O)O)c1
InChIInChI=1S/C18H27N3O5/c1-26-16-4-2-3-15(12-16)19-17(23)11-14(18(24)25)13-21-7-5-20(6-8-21)9-10-22/h2-4,12,14,22H,5-11,13H2,1H3,(H,19,23)(H,24,25)/t14-/m0/s1
InChIKeyVRWCUZJCBNFBRO-AWEZNQCLSA-N
XLogP0.33
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 53370671
2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 52996918
(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 52902445
(2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 95389539
4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 53369132
(2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 95389338
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
2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid
CID 53369841
4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 53370314
N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetamide;hydrochloride
CID 2958479
(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)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid (CID 95390241) is (2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid is COc1cccc(NC(=O)C[C@@H](CN2CCN(CCO)CC2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid?
The InChIKey is VRWCUZJCBNFBRO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-26-16-4-2-3-15(12-16)19-17(23)11-14(18(24)25)13-21-7-5-20(6-8-21)9-10-22/h2-4,12,14,22H,5-11,13H2,1H3,(H,19,23)(H,24,25)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid?
(2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid has a molecular weight of 365.43 g/mol, XLogP of 0.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 95390241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).