2-[1-(5-aminohexanoyl)-3-oxopiperazin-2-yl]acetic acid

C12H21N3O4 — CID 82851582

IUPAC2-[1-(5-aminohexanoyl)-3-oxopiperazin-2-yl]acetic acid
SMILESCC(N)CCCC(=O)N1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C12H21N3O4/c1-8(13)3-2-4-10(16)15-6-5-14-12(19)9(15)7-11(17)18/h8-9H,2-7,13H2,1H3,(H,14,19)(H,17,18)
InChIKeyLLBQVWAFUNLGPH-UHFFFAOYSA-N
MW271.32 g/mol
LogP-0.69
Rot. Bonds6

About 2-[1-(5-aminohexanoyl)-3-oxopiperazin-2-yl]acetic acid

2-[1-(5-aminohexanoyl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 82851582) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[1-(5-aminohexanoyl)-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-aminohexanoyl)-3-oxopiperazin-2-yl]acetic acid
PubChem CID82851582
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name2-[1-(5-aminohexanoyl)-3-oxopiperazin-2-yl]acetic acid
SMILESCC(N)CCCC(=O)N1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C12H21N3O4/c1-8(13)3-2-4-10(16)15-6-5-14-12(19)9(15)7-11(17)18/h8-9H,2-7,13H2,1H3,(H,14,19)(H,17,18)
InChIKeyLLBQVWAFUNLGPH-UHFFFAOYSA-N
XLogP-0.69
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-aminohexanoyl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(5-aminohexanoyl)-3-oxopiperazin-2-yl]acetic acid (CID 82851582) is 2-[1-(5-aminohexanoyl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-aminohexanoyl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(5-aminohexanoyl)-3-oxopiperazin-2-yl]acetic acid is CC(N)CCCC(=O)N1CCNC(=O)C1CC(=O)O.
What is the InChIKey of 2-[1-(5-aminohexanoyl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is LLBQVWAFUNLGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-8(13)3-2-4-10(16)15-6-5-14-12(19)9(15)7-11(17)18/h8-9H,2-7,13H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[1-(5-aminohexanoyl)-3-oxopiperazin-2-yl]acetic acid?
2-[1-(5-aminohexanoyl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 271.32 g/mol, XLogP of -0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-aminohexanoyl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 82851582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).