2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]propanoic acid

C10H17N3O2 — CID 62221450

IUPAC2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]propanoic acid
SMILESCC(C)NCc1nccn1C(C)C(=O)O
InChIInChI=1S/C10H17N3O2/c1-7(2)12-6-9-11-4-5-13(9)8(3)10(14)15/h4-5,7-8,12H,6H2,1-3H3,(H,14,15)
InChIKeyZTWPAPCNAZHMIV-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.03
Rot. Bonds5

About 2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]propanoic acid

2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]propanoic acid (PubChem CID 62221450) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]propanoic acid
PubChem CID62221450
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]propanoic acid
SMILESCC(C)NCc1nccn1C(C)C(=O)O
InChIInChI=1S/C10H17N3O2/c1-7(2)12-6-9-11-4-5-13(9)8(3)10(14)15/h4-5,7-8,12H,6H2,1-3H3,(H,14,15)
InChIKeyZTWPAPCNAZHMIV-UHFFFAOYSA-N
XLogP1.03
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]propanoic acid?
The IUPAC name of 2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]propanoic acid (CID 62221450) is 2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]propanoic acid?
The canonical SMILES for 2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]propanoic acid is CC(C)NCc1nccn1C(C)C(=O)O.
What is the InChIKey of 2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]propanoic acid?
The InChIKey is ZTWPAPCNAZHMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-7(2)12-6-9-11-4-5-13(9)8(3)10(14)15/h4-5,7-8,12H,6H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]propanoic acid?
2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]propanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]propanoic acid is sourced from PubChem (CID 62221450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).