2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-oxopentanoyl]amino]acetic acid

C16H27N3O6 — CID 6420736

IUPAC2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-oxopentanoyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCC(=O)NCC(=O)O)CC1
InChIInChI=1S/C16H27N3O6/c1-16(2,3)25-15(24)19-9-7-18(8-10-19)13(21)6-4-5-12(20)17-11-14(22)23/h4-11H2,1-3H3,(H,17,20)(H,22,23)
InChIKeyRGCMPCBZZBHMCT-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.44
Rot. Bonds6

About 2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-oxopentanoyl]amino]acetic acid

2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-oxopentanoyl]amino]acetic acid (PubChem CID 6420736) has the molecular formula C16H27N3O6 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-oxopentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-oxopentanoyl]amino]acetic acid
PubChem CID6420736
Molecular FormulaC16H27N3O6
Molecular Weight357.41 g/mol
Exact Mass357.19
IUPAC Name2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-oxopentanoyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCC(=O)NCC(=O)O)CC1
InChIInChI=1S/C16H27N3O6/c1-16(2,3)25-15(24)19-9-7-18(8-10-19)13(21)6-4-5-12(20)17-11-14(22)23/h4-11H2,1-3H3,(H,17,20)(H,22,23)
InChIKeyRGCMPCBZZBHMCT-UHFFFAOYSA-N
XLogP0.44
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-oxopentanoyl]amino]acetic acid?
The IUPAC name of 2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-oxopentanoyl]amino]acetic acid (CID 6420736) is 2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-oxopentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-oxopentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-oxopentanoyl]amino]acetic acid is CC(C)(C)OC(=O)N1CCN(C(=O)CCCC(=O)NCC(=O)O)CC1.
What is the InChIKey of 2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-oxopentanoyl]amino]acetic acid?
The InChIKey is RGCMPCBZZBHMCT-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)6-4-5-12(20)17-11-14(22)23/h4-11H2,1-3H3,(H,17,20)(H,22,23).
What are the key properties of 2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-oxopentanoyl]amino]acetic acid?
2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-oxopentanoyl]amino]acetic acid has a molecular weight of 357.41 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-oxopentanoyl]amino]acetic acid is sourced from PubChem (CID 6420736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).