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

C15H25N3O6 — CID 6420751

IUPAC2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)NCC(=O)O)CC1
InChIInChI=1S/C15H25N3O6/c1-15(2,3)24-14(23)18-8-6-17(7-9-18)12(20)5-4-11(19)16-10-13(21)22/h4-10H2,1-3H3,(H,16,19)(H,21,22)
InChIKeyYLECVZZIKLCXSC-UHFFFAOYSA-N
MW343.38 g/mol
LogP0.05
Rot. Bonds5

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

2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid (PubChem CID 6420751) has the molecular formula C15H25N3O6 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid
PubChem CID6420751
Molecular FormulaC15H25N3O6
Molecular Weight343.38 g/mol
Exact Mass343.17
IUPAC Name2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)NCC(=O)O)CC1
InChIInChI=1S/C15H25N3O6/c1-15(2,3)24-14(23)18-8-6-17(7-9-18)12(20)5-4-11(19)16-10-13(21)22/h4-10H2,1-3H3,(H,16,19)(H,21,22)
InChIKeyYLECVZZIKLCXSC-UHFFFAOYSA-N
XLogP0.05
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid (CID 6420751) is 2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid is CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)NCC(=O)O)CC1.
What is the InChIKey of 2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid?
The InChIKey is YLECVZZIKLCXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O6/c1-15(2,3)24-14(23)18-8-6-17(7-9-18)12(20)5-4-11(19)16-10-13(21)22/h4-10H2,1-3H3,(H,16,19)(H,21,22).
What are the key properties of 2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid?
2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 343.38 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 6420751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).