(2S)-2-(2-aminoethylamino)-3-[1-(2-methylpropyl)imidazol-4-yl]propanoic acid

C12H22N4O2 — CID 11172834

IUPAC(2S)-2-(2-aminoethylamino)-3-[1-(2-methylpropyl)imidazol-4-yl]propanoic acid
SMILESCC(C)Cn1cnc(C[C@H](NCCN)C(=O)O)c1
InChIInChI=1S/C12H22N4O2/c1-9(2)6-16-7-10(15-8-16)5-11(12(17)18)14-4-3-13/h7-9,11,14H,3-6,13H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyMLBDFQDXKAYTON-NSHDSACASA-N
MW254.33 g/mol
LogP0.08
Rot. Bonds8

About (2S)-2-(2-aminoethylamino)-3-[1-(2-methylpropyl)imidazol-4-yl]propanoic acid

(2S)-2-(2-aminoethylamino)-3-[1-(2-methylpropyl)imidazol-4-yl]propanoic acid (PubChem CID 11172834) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S)-2-(2-aminoethylamino)-3-[1-(2-methylpropyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-aminoethylamino)-3-[1-(2-methylpropyl)imidazol-4-yl]propanoic acid
PubChem CID11172834
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name(2S)-2-(2-aminoethylamino)-3-[1-(2-methylpropyl)imidazol-4-yl]propanoic acid
SMILESCC(C)Cn1cnc(C[C@H](NCCN)C(=O)O)c1
InChIInChI=1S/C12H22N4O2/c1-9(2)6-16-7-10(15-8-16)5-11(12(17)18)14-4-3-13/h7-9,11,14H,3-6,13H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyMLBDFQDXKAYTON-NSHDSACASA-N
XLogP0.08
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-aminoethylamino)-3-[1-(2-methylpropyl)imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-(2-aminoethylamino)-3-[1-(2-methylpropyl)imidazol-4-yl]propanoic acid (CID 11172834) is (2S)-2-(2-aminoethylamino)-3-[1-(2-methylpropyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-aminoethylamino)-3-[1-(2-methylpropyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-(2-aminoethylamino)-3-[1-(2-methylpropyl)imidazol-4-yl]propanoic acid is CC(C)Cn1cnc(C[C@H](NCCN)C(=O)O)c1.
What is the InChIKey of (2S)-2-(2-aminoethylamino)-3-[1-(2-methylpropyl)imidazol-4-yl]propanoic acid?
The InChIKey is MLBDFQDXKAYTON-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N4O2/c1-9(2)6-16-7-10(15-8-16)5-11(12(17)18)14-4-3-13/h7-9,11,14H,3-6,13H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-(2-aminoethylamino)-3-[1-(2-methylpropyl)imidazol-4-yl]propanoic acid?
(2S)-2-(2-aminoethylamino)-3-[1-(2-methylpropyl)imidazol-4-yl]propanoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-aminoethylamino)-3-[1-(2-methylpropyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 11172834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).