2-(2-amino-2-oxoethyl)butanedioic acid

C6H9NO5 — CID 19038636

IUPAC2-(2-amino-2-oxoethyl)butanedioic acid
SMILESNC(=O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H9NO5/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)
InChIKeyAAXHJDYPEUOFRU-UHFFFAOYSA-N
MW175.14 g/mol
LogP-0.96
Rot. Bonds5

About 2-(2-amino-2-oxoethyl)butanedioic acid

2-(2-amino-2-oxoethyl)butanedioic acid (PubChem CID 19038636) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethyl)butanedioic acid.

Molecular Properties

Compound Name2-(2-amino-2-oxoethyl)butanedioic acid
PubChem CID19038636
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Name2-(2-amino-2-oxoethyl)butanedioic acid
SMILESNC(=O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H9NO5/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)
InChIKeyAAXHJDYPEUOFRU-UHFFFAOYSA-N
XLogP-0.96
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethyl)butanedioic acid?
The IUPAC name of 2-(2-amino-2-oxoethyl)butanedioic acid (CID 19038636) is 2-(2-amino-2-oxoethyl)butanedioic acid.
What is the SMILES notation for 2-(2-amino-2-oxoethyl)butanedioic acid?
The canonical SMILES for 2-(2-amino-2-oxoethyl)butanedioic acid is NC(=O)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-amino-2-oxoethyl)butanedioic acid?
The InChIKey is AAXHJDYPEUOFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H2,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-(2-amino-2-oxoethyl)butanedioic acid?
2-(2-amino-2-oxoethyl)butanedioic acid has a molecular weight of 175.14 g/mol, XLogP of -0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethyl)butanedioic acid is sourced from PubChem (CID 19038636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).