2-(aminomethyl)butanedioic acid

C5H9NO4 — CID 21266755

IUPAC2-(aminomethyl)butanedioic acid
SMILESNCC(CC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4/c6-2-3(5(9)10)1-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyQRRBOJUDIKPPLC-UHFFFAOYSA-N
MW147.13 g/mol
LogP-0.88
Rot. Bonds4

About 2-(aminomethyl)butanedioic acid

2-(aminomethyl)butanedioic acid (PubChem CID 21266755) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is 2-(aminomethyl)butanedioic acid.

Molecular Properties

Compound Name2-(aminomethyl)butanedioic acid
PubChem CID21266755
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC Name2-(aminomethyl)butanedioic acid
SMILESNCC(CC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4/c6-2-3(5(9)10)1-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyQRRBOJUDIKPPLC-UHFFFAOYSA-N
XLogP-0.88
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)butanedioic acid?
The IUPAC name of 2-(aminomethyl)butanedioic acid (CID 21266755) is 2-(aminomethyl)butanedioic acid.
What is the SMILES notation for 2-(aminomethyl)butanedioic acid?
The canonical SMILES for 2-(aminomethyl)butanedioic acid is NCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(aminomethyl)butanedioic acid?
The InChIKey is QRRBOJUDIKPPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4/c6-2-3(5(9)10)1-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10).
What are the key properties of 2-(aminomethyl)butanedioic acid?
2-(aminomethyl)butanedioic acid has a molecular weight of 147.13 g/mol, XLogP of -0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)butanedioic acid is sourced from PubChem (CID 21266755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).