3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid

C9H14N4O4 — CID 107499094

IUPAC3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid
SMILESNCCn1cnc(C(=O)NCC(O)C(=O)O)c1
InChIInChI=1S/C9H14N4O4/c10-1-2-13-4-6(12-5-13)8(15)11-3-7(14)9(16)17/h4-5,7,14H,1-3,10H2,(H,11,15)(H,16,17)
InChIKeyAMERAVUNHIUZRL-UHFFFAOYSA-N
MW242.23 g/mol
LogP-1.98
Rot. Bonds6

About 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid

3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid (PubChem CID 107499094) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid
PubChem CID107499094
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid
SMILESNCCn1cnc(C(=O)NCC(O)C(=O)O)c1
InChIInChI=1S/C9H14N4O4/c10-1-2-13-4-6(12-5-13)8(15)11-3-7(14)9(16)17/h4-5,7,14H,1-3,10H2,(H,11,15)(H,16,17)
InChIKeyAMERAVUNHIUZRL-UHFFFAOYSA-N
XLogP-1.98
TPSA130.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid (CID 107499094) is 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid is NCCn1cnc(C(=O)NCC(O)C(=O)O)c1.
What is the InChIKey of 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid?
The InChIKey is AMERAVUNHIUZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c10-1-2-13-4-6(12-5-13)8(15)11-3-7(14)9(16)17/h4-5,7,14H,1-3,10H2,(H,11,15)(H,16,17).
What are the key properties of 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid?
3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid has a molecular weight of 242.23 g/mol, XLogP of -1.98, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107499094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).