2-[methyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid

C16H27N3O6 — CID 6420878

IUPAC2-[methyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27N3O6/c1-16(2,3)25-15(24)19-9-7-18(8-10-19)13(21)6-5-12(20)17(4)11-14(22)23/h5-11H2,1-4H3,(H,22,23)
InChIKeyIYRPMUXEYBBLGR-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.39
Rot. Bonds5

About 2-[methyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid

2-[methyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid (PubChem CID 6420878) has the molecular formula C16H27N3O6 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[methyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid
PubChem CID6420878
Molecular FormulaC16H27N3O6
Molecular Weight357.41 g/mol
Exact Mass357.19
IUPAC Name2-[methyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27N3O6/c1-16(2,3)25-15(24)19-9-7-18(8-10-19)13(21)6-5-12(20)17(4)11-14(22)23/h5-11H2,1-4H3,(H,22,23)
InChIKeyIYRPMUXEYBBLGR-UHFFFAOYSA-N
XLogP0.39
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[methyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid with MolForge

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Related Compounds

2-{4-[(Tert-butoxy)carbonyl]piperazin-1-yl}acetic acid
CID 2735642
2-(4-(Tert-butoxycarbonyl)-2-oxopiperazin-1-yl)acetic acid
CID 17040175
(4-Boc-piperazin-1-yl)-oxo-acetic acid
CID 17750355
2-{4-[(Tert-butoxy)carbonyl]-2-oxopiperazin-1-yl}propanoic acid
CID 89689716
4-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-4-oxobutanoic acid
CID 545895
4-[3-(Carboxymethyl-carbamoyl)-propionyl]-piperazine-1-carboxylic acid, tert-butyl ester
CID 6420751
2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)acetic acid dihydrate
CID 2735641
2-[1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetic acid
CID 19094669
4-[4-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dioxopiperazin-1-yl]butanoic acid
CID 22122241
4-[4-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperazin-1-yl]butanoic acid
CID 22122289
2-(4-(Tert-butoxycarbonyl)-2-methylpiperazin-1-YL)acetic acid
CID 49760363
(S)-4-t-butoxycarbonyl-1-t-butoxycarbonylmethyl-2-oxopiperazine-3-acetic acid
CID 54506612

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid (CID 6420878) is 2-[methyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid is CN(CC(=O)O)C(=O)CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-[methyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid?
The InChIKey is IYRPMUXEYBBLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O6/c1-16(2,3)25-15(24)19-9-7-18(8-10-19)13(21)6-5-12(20)17(4)11-14(22)23/h5-11H2,1-4H3,(H,22,23).
What are the key properties of 2-[methyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid?
2-[methyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 357.41 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 6420878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).