2-[carboxymethyl-(2-methylpropanoylamino)amino]acetic acid

C8H14N2O5 — CID 22373803

IUPAC2-[carboxymethyl-(2-methylpropanoylamino)amino]acetic acid
SMILESCC(C)C(=O)NN(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H14N2O5/c1-5(2)8(15)9-10(3-6(11)12)4-7(13)14/h5H,3-4H2,1-2H3,(H,9,15)(H,11,12)(H,13,14)
InChIKeyOFBHRRWPPUDALA-UHFFFAOYSA-N
MW218.21 g/mol
LogP-0.86
Rot. Bonds6

About 2-[carboxymethyl-(2-methylpropanoylamino)amino]acetic acid

2-[carboxymethyl-(2-methylpropanoylamino)amino]acetic acid (PubChem CID 22373803) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-[carboxymethyl-(2-methylpropanoylamino)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(2-methylpropanoylamino)amino]acetic acid
PubChem CID22373803
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Name2-[carboxymethyl-(2-methylpropanoylamino)amino]acetic acid
SMILESCC(C)C(=O)NN(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H14N2O5/c1-5(2)8(15)9-10(3-6(11)12)4-7(13)14/h5H,3-4H2,1-2H3,(H,9,15)(H,11,12)(H,13,14)
InChIKeyOFBHRRWPPUDALA-UHFFFAOYSA-N
XLogP-0.86
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-(2-methylpropanoylamino)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(2-methylpropanoylamino)amino]acetic acid (CID 22373803) is 2-[carboxymethyl-(2-methylpropanoylamino)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(2-methylpropanoylamino)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(2-methylpropanoylamino)amino]acetic acid is CC(C)C(=O)NN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-(2-methylpropanoylamino)amino]acetic acid?
The InChIKey is OFBHRRWPPUDALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5/c1-5(2)8(15)9-10(3-6(11)12)4-7(13)14/h5H,3-4H2,1-2H3,(H,9,15)(H,11,12)(H,13,14).
What are the key properties of 2-[carboxymethyl-(2-methylpropanoylamino)amino]acetic acid?
2-[carboxymethyl-(2-methylpropanoylamino)amino]acetic acid has a molecular weight of 218.21 g/mol, XLogP of -0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(2-methylpropanoylamino)amino]acetic acid is sourced from PubChem (CID 22373803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).