2-[4-(carboxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]propanoic acid

C14H22N2O7 — CID 19094663

IUPAC2-[4-(carboxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]propanoic acid
SMILESCC(C(=O)O)C1C(=O)N(CC(=O)O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O7/c1-8(12(20)21)10-11(19)15(7-9(17)18)5-6-16(10)13(22)23-14(2,3)4/h8,10H,5-7H2,1-4H3,(H,17,18)(H,20,21)
InChIKeyUWJYSWCASRAFTE-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.24
Rot. Bonds4

About 2-[4-(carboxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]propanoic acid

2-[4-(carboxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]propanoic acid (PubChem CID 19094663) has the molecular formula C14H22N2O7 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]propanoic acid
PubChem CID19094663
Molecular FormulaC14H22N2O7
Molecular Weight330.34 g/mol
Exact Mass330.14
IUPAC Name2-[4-(carboxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]propanoic acid
SMILESCC(C(=O)O)C1C(=O)N(CC(=O)O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O7/c1-8(12(20)21)10-11(19)15(7-9(17)18)5-6-16(10)13(22)23-14(2,3)4/h8,10H,5-7H2,1-4H3,(H,17,18)(H,20,21)
InChIKeyUWJYSWCASRAFTE-UHFFFAOYSA-N
XLogP0.24
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]propanoic acid?
The IUPAC name of 2-[4-(carboxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]propanoic acid (CID 19094663) is 2-[4-(carboxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]propanoic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]propanoic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]propanoic acid is CC(C(=O)O)C1C(=O)N(CC(=O)O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[4-(carboxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]propanoic acid?
The InChIKey is UWJYSWCASRAFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O7/c1-8(12(20)21)10-11(19)15(7-9(17)18)5-6-16(10)13(22)23-14(2,3)4/h8,10H,5-7H2,1-4H3,(H,17,18)(H,20,21).
What are the key properties of 2-[4-(carboxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]propanoic acid?
2-[4-(carboxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]propanoic acid has a molecular weight of 330.34 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]propanoic acid is sourced from PubChem (CID 19094663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).