(2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid

C18H27N3O3 — CID 119359444

IUPAC(2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(CN2CCN(C)CC2)cc1)C(=O)O
InChIInChI=1S/C18H27N3O3/c1-13(2)16(18(23)24)19-17(22)15-6-4-14(5-7-15)12-21-10-8-20(3)9-11-21/h4-7,13,16H,8-12H2,1-3H3,(H,19,22)(H,23,24)/t16-/m0/s1
InChIKeyWPJDYMKKLAHFQA-INIZCTEOSA-N
MW333.43 g/mol
LogP1.27
Rot. Bonds6

About (2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid

(2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid (PubChem CID 119359444) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid
PubChem CID119359444
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(CN2CCN(C)CC2)cc1)C(=O)O
InChIInChI=1S/C18H27N3O3/c1-13(2)16(18(23)24)19-17(22)15-6-4-14(5-7-15)12-21-10-8-20(3)9-11-21/h4-7,13,16H,8-12H2,1-3H3,(H,19,22)(H,23,24)/t16-/m0/s1
InChIKeyWPJDYMKKLAHFQA-INIZCTEOSA-N
XLogP1.27
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 124682570
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801675
N-(3-methylbutan-2-yl)-4-(piperidin-1-ylmethyl)benzamide
CID 133249904
N-(2-hydroxyethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 110903134
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100565556
(2S,3R)-3-hydroxy-2-[[4-[4-(morpholin-4-ylmethyl)phenyl]sulfanylbenzoyl]amino]butanoic acid
CID 141486427
N-(3-methylbutan-2-yl)-4-(morpholin-4-ylmethyl)benzamide
CID 133244954
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide
CID 43921349
N-(2-amino-1-cyclohexylethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 119589185
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
N-(3-methylbutan-2-yl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 133249994

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid (CID 119359444) is (2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid is CC(C)[C@H](NC(=O)c1ccc(CN2CCN(C)CC2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid?
The InChIKey is WPJDYMKKLAHFQA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13(2)16(18(23)24)19-17(22)15-6-4-14(5-7-15)12-21-10-8-20(3)9-11-21/h4-7,13,16H,8-12H2,1-3H3,(H,19,22)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid has a molecular weight of 333.43 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 119359444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).