4-(carboxymethylamino)-4-oxobutanoic acid

C6H9NO5 — CID 14954082

IUPAC4-(carboxymethylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCC(=O)O
InChIInChI=1S/C6H9NO5/c8-4(1-2-5(9)10)7-3-6(11)12/h1-3H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyHQESMQVYRAJTEA-UHFFFAOYSA-N
MW175.14 g/mol
LogP-0.95
Rot. Bonds5

About 4-(carboxymethylamino)-4-oxobutanoic acid

4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 14954082) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is 4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(carboxymethylamino)-4-oxobutanoic acid
PubChem CID14954082
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Name4-(carboxymethylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCC(=O)O
InChIInChI=1S/C6H9NO5/c8-4(1-2-5(9)10)7-3-6(11)12/h1-3H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyHQESMQVYRAJTEA-UHFFFAOYSA-N
XLogP-0.95
TPSA103.70 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 ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(carboxymethylamino)-4-oxobutanoic acid (CID 14954082) is 4-(carboxymethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(carboxymethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(carboxymethylamino)-4-oxobutanoic acid is O=C(O)CCC(=O)NCC(=O)O.
What is the InChIKey of 4-(carboxymethylamino)-4-oxobutanoic acid?
The InChIKey is HQESMQVYRAJTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5/c8-4(1-2-5(9)10)7-3-6(11)12/h1-3H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 4-(carboxymethylamino)-4-oxobutanoic acid?
4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 175.14 g/mol, XLogP of -0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 14954082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).