(2R)-2-[(3R)-3-(2-carboxyethyl)-2-oxopiperazin-1-yl]pentanedioic acid

C12H18N2O7 — CID 139911837

IUPAC(2R)-2-[(3R)-3-(2-carboxyethyl)-2-oxopiperazin-1-yl]pentanedioic acid
SMILESO=C(O)CC[C@H](C(=O)O)N1CCN[C@H](CCC(=O)O)C1=O
InChIInChI=1S/C12H18N2O7/c15-9(16)3-1-7-11(19)14(6-5-13-7)8(12(20)21)2-4-10(17)18/h7-8,13H,1-6H2,(H,15,16)(H,17,18)(H,20,21)/t7-,8-/m1/s1
InChIKeySHQVBUIFONTYEE-HTQZYQBOSA-N
MW302.28 g/mol
LogP-1.03
Rot. Bonds8

About (2R)-2-[(3R)-3-(2-carboxyethyl)-2-oxopiperazin-1-yl]pentanedioic acid

(2R)-2-[(3R)-3-(2-carboxyethyl)-2-oxopiperazin-1-yl]pentanedioic acid (PubChem CID 139911837) has the molecular formula C12H18N2O7 and a molecular weight of 302.28 g/mol. Its IUPAC name is (2R)-2-[(3R)-3-(2-carboxyethyl)-2-oxopiperazin-1-yl]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(3R)-3-(2-carboxyethyl)-2-oxopiperazin-1-yl]pentanedioic acid
PubChem CID139911837
Molecular FormulaC12H18N2O7
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name(2R)-2-[(3R)-3-(2-carboxyethyl)-2-oxopiperazin-1-yl]pentanedioic acid
SMILESO=C(O)CC[C@H](C(=O)O)N1CCN[C@H](CCC(=O)O)C1=O
InChIInChI=1S/C12H18N2O7/c15-9(16)3-1-7-11(19)14(6-5-13-7)8(12(20)21)2-4-10(17)18/h7-8,13H,1-6H2,(H,15,16)(H,17,18)(H,20,21)/t7-,8-/m1/s1
InChIKeySHQVBUIFONTYEE-HTQZYQBOSA-N
XLogP-1.03
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R)-3-(2-carboxyethyl)-2-oxopiperazin-1-yl]pentanedioic acid?
The IUPAC name of (2R)-2-[(3R)-3-(2-carboxyethyl)-2-oxopiperazin-1-yl]pentanedioic acid (CID 139911837) is (2R)-2-[(3R)-3-(2-carboxyethyl)-2-oxopiperazin-1-yl]pentanedioic acid.
What is the SMILES notation for (2R)-2-[(3R)-3-(2-carboxyethyl)-2-oxopiperazin-1-yl]pentanedioic acid?
The canonical SMILES for (2R)-2-[(3R)-3-(2-carboxyethyl)-2-oxopiperazin-1-yl]pentanedioic acid is O=C(O)CC[C@H](C(=O)O)N1CCN[C@H](CCC(=O)O)C1=O.
What is the InChIKey of (2R)-2-[(3R)-3-(2-carboxyethyl)-2-oxopiperazin-1-yl]pentanedioic acid?
The InChIKey is SHQVBUIFONTYEE-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H18N2O7/c15-9(16)3-1-7-11(19)14(6-5-13-7)8(12(20)21)2-4-10(17)18/h7-8,13H,1-6H2,(H,15,16)(H,17,18)(H,20,21)/t7-,8-/m1/s1.
What are the key properties of (2R)-2-[(3R)-3-(2-carboxyethyl)-2-oxopiperazin-1-yl]pentanedioic acid?
(2R)-2-[(3R)-3-(2-carboxyethyl)-2-oxopiperazin-1-yl]pentanedioic acid has a molecular weight of 302.28 g/mol, XLogP of -1.03, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R)-3-(2-carboxyethyl)-2-oxopiperazin-1-yl]pentanedioic acid is sourced from PubChem (CID 139911837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).