3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid

C22H33N3O6 — CID 170979907

IUPAC3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(N(CCC(=O)O)CCC(=O)O)c2)CC1
InChIInChI=1S/C22H33N3O6/c1-22(2,3)31-21(30)25-13-11-23(12-14-25)16-17-5-4-6-18(15-17)24(9-7-19(26)27)10-8-20(28)29/h4-6,15H,7-14,16H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyQKWDUZQMZKEOPB-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.50
Rot. Bonds9

About 3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid

3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid (PubChem CID 170979907) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid
PubChem CID170979907
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(N(CCC(=O)O)CCC(=O)O)c2)CC1
InChIInChI=1S/C22H33N3O6/c1-22(2,3)31-21(30)25-13-11-23(12-14-25)16-17-5-4-6-18(15-17)24(9-7-19(26)27)10-8-20(28)29/h4-6,15H,7-14,16H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyQKWDUZQMZKEOPB-UHFFFAOYSA-N
XLogP2.50
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid with MolForge

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Related Compounds

tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 171675527
tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 68725390
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid?
The IUPAC name of 3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid (CID 170979907) is 3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid is CC(C)(C)OC(=O)N1CCN(Cc2cccc(N(CCC(=O)O)CCC(=O)O)c2)CC1.
What is the InChIKey of 3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid?
The InChIKey is QKWDUZQMZKEOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-22(2,3)31-21(30)25-13-11-23(12-14-25)16-17-5-4-6-18(15-17)24(9-7-19(26)27)10-8-20(28)29/h4-6,15H,7-14,16H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid?
3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid has a molecular weight of 435.52 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid is sourced from PubChem (CID 170979907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).