2-[formyl(propyl)amino]-2-(3-propan-2-ylimidazol-4-yl)acetic acid

C12H19N3O3 — CID 66162024

IUPAC2-[formyl(propyl)amino]-2-(3-propan-2-ylimidazol-4-yl)acetic acid
SMILESCCCN(C=O)C(C(=O)O)c1cncn1C(C)C
InChIInChI=1S/C12H19N3O3/c1-4-5-14(8-16)11(12(17)18)10-6-13-7-15(10)9(2)3/h6-9,11H,4-5H2,1-3H3,(H,17,18)
InChIKeyVHKFVVXVYLJCNT-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.46
Rot. Bonds7

About 2-[formyl(propyl)amino]-2-(3-propan-2-ylimidazol-4-yl)acetic acid

2-[formyl(propyl)amino]-2-(3-propan-2-ylimidazol-4-yl)acetic acid (PubChem CID 66162024) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[formyl(propyl)amino]-2-(3-propan-2-ylimidazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[formyl(propyl)amino]-2-(3-propan-2-ylimidazol-4-yl)acetic acid
PubChem CID66162024
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[formyl(propyl)amino]-2-(3-propan-2-ylimidazol-4-yl)acetic acid
SMILESCCCN(C=O)C(C(=O)O)c1cncn1C(C)C
InChIInChI=1S/C12H19N3O3/c1-4-5-14(8-16)11(12(17)18)10-6-13-7-15(10)9(2)3/h6-9,11H,4-5H2,1-3H3,(H,17,18)
InChIKeyVHKFVVXVYLJCNT-UHFFFAOYSA-N
XLogP1.46
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[formyl(propyl)amino]-2-(3-propan-2-ylimidazol-4-yl)acetic acid?
The IUPAC name of 2-[formyl(propyl)amino]-2-(3-propan-2-ylimidazol-4-yl)acetic acid (CID 66162024) is 2-[formyl(propyl)amino]-2-(3-propan-2-ylimidazol-4-yl)acetic acid.
What is the SMILES notation for 2-[formyl(propyl)amino]-2-(3-propan-2-ylimidazol-4-yl)acetic acid?
The canonical SMILES for 2-[formyl(propyl)amino]-2-(3-propan-2-ylimidazol-4-yl)acetic acid is CCCN(C=O)C(C(=O)O)c1cncn1C(C)C.
What is the InChIKey of 2-[formyl(propyl)amino]-2-(3-propan-2-ylimidazol-4-yl)acetic acid?
The InChIKey is VHKFVVXVYLJCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-5-14(8-16)11(12(17)18)10-6-13-7-15(10)9(2)3/h6-9,11H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 2-[formyl(propyl)amino]-2-(3-propan-2-ylimidazol-4-yl)acetic acid?
2-[formyl(propyl)amino]-2-(3-propan-2-ylimidazol-4-yl)acetic acid has a molecular weight of 253.30 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl(propyl)amino]-2-(3-propan-2-ylimidazol-4-yl)acetic acid is sourced from PubChem (CID 66162024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).