3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid

C12H20N4O3 — CID 64518886

IUPAC3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C12H20N4O3/c1-9(2)16(7-4-11(17)18)12(19)15(3)8-10-13-5-6-14-10/h5-6,9H,4,7-8H2,1-3H3,(H,13,14)(H,17,18)
InChIKeyNDFJLVWTDSAAOS-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.15
Rot. Bonds6

About 3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid

3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid (PubChem CID 64518886) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid
PubChem CID64518886
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C12H20N4O3/c1-9(2)16(7-4-11(17)18)12(19)15(3)8-10-13-5-6-14-10/h5-6,9H,4,7-8H2,1-3H3,(H,13,14)(H,17,18)
InChIKeyNDFJLVWTDSAAOS-UHFFFAOYSA-N
XLogP1.15
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid (CID 64518886) is 3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)N(C)Cc1ncc[nH]1.
What is the InChIKey of 3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid?
The InChIKey is NDFJLVWTDSAAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-9(2)16(7-4-11(17)18)12(19)15(3)8-10-13-5-6-14-10/h5-6,9H,4,7-8H2,1-3H3,(H,13,14)(H,17,18).
What are the key properties of 3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid?
3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid has a molecular weight of 268.32 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 64518886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).