2-[carboxymethyl-[3-(triazol-1-yl)propanoyl]amino]acetic acid

C9H12N4O5 — CID 63651478

IUPAC2-[carboxymethyl-[3-(triazol-1-yl)propanoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CCn1ccnn1
InChIInChI=1S/C9H12N4O5/c14-7(1-3-13-4-2-10-11-13)12(5-8(15)16)6-9(17)18/h2,4H,1,3,5-6H2,(H,15,16)(H,17,18)
InChIKeyPXXOTXCEGCINKI-UHFFFAOYSA-N
MW256.22 g/mol
LogP-1.33
Rot. Bonds7

About 2-[carboxymethyl-[3-(triazol-1-yl)propanoyl]amino]acetic acid

2-[carboxymethyl-[3-(triazol-1-yl)propanoyl]amino]acetic acid (PubChem CID 63651478) has the molecular formula C9H12N4O5 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-[carboxymethyl-[3-(triazol-1-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[3-(triazol-1-yl)propanoyl]amino]acetic acid
PubChem CID63651478
Molecular FormulaC9H12N4O5
Molecular Weight256.22 g/mol
Exact Mass256.08
IUPAC Name2-[carboxymethyl-[3-(triazol-1-yl)propanoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CCn1ccnn1
InChIInChI=1S/C9H12N4O5/c14-7(1-3-13-4-2-10-11-13)12(5-8(15)16)6-9(17)18/h2,4H,1,3,5-6H2,(H,15,16)(H,17,18)
InChIKeyPXXOTXCEGCINKI-UHFFFAOYSA-N
XLogP-1.33
TPSA125.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-methyl-N-[3-(triazol-1-yl)propanoyl]anilino]acetic acid
CID 60832122
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(triazol-1-yl)propanamide
CID 79387824
17-(triazol-1-yl)heptadecanoic acid
CID 69480410
propanoic acid;4-(triazol-1-yl)butanoic acid
CID 175246516
2-[prop-2-ynyl-[3-(triazol-1-yl)propylcarbamoyl]amino]acetic acid
CID 113413137
2-[tert-butyl-[2-(triazol-1-yl)acetyl]amino]acetic acid
CID 115348234
1-[4-(triazol-1-yl)butyl]triazole
CID 90925029
2-hydroxy-3-(triazol-1-yl)propanoic acid
CID 84650508
2-[2-(triazol-1-yl)ethoxy]acetic acid
CID 86079221
4-[methyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid
CID 66237147
2-[ethyl(3-imidazol-1-ylpropanoyl)amino]acetic acid
CID 61021860
2-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 43211063

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[3-(triazol-1-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[3-(triazol-1-yl)propanoyl]amino]acetic acid (CID 63651478) is 2-[carboxymethyl-[3-(triazol-1-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[3-(triazol-1-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[3-(triazol-1-yl)propanoyl]amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)CCn1ccnn1.
What is the InChIKey of 2-[carboxymethyl-[3-(triazol-1-yl)propanoyl]amino]acetic acid?
The InChIKey is PXXOTXCEGCINKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O5/c14-7(1-3-13-4-2-10-11-13)12(5-8(15)16)6-9(17)18/h2,4H,1,3,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl-[3-(triazol-1-yl)propanoyl]amino]acetic acid?
2-[carboxymethyl-[3-(triazol-1-yl)propanoyl]amino]acetic acid has a molecular weight of 256.22 g/mol, XLogP of -1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[3-(triazol-1-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 63651478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).