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

C11H20N4O3 — CID 23730943

IUPAC(2S)-2-(2-aminoethylamino)-3-[1-(3-hydroxypropyl)imidazol-4-yl]propanoic acid
SMILESNCCN[C@@H](Cc1cn(CCCO)cn1)C(=O)O
InChIInChI=1S/C11H20N4O3/c12-2-3-13-10(11(17)18)6-9-7-15(8-14-9)4-1-5-16/h7-8,10,13,16H,1-6,12H2,(H,17,18)/t10-/m0/s1
InChIKeyRCYDGVHMVIQVSF-JTQLQIEISA-N
MW256.31 g/mol
LogP-1.19
Rot. Bonds9

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

(2S)-2-(2-aminoethylamino)-3-[1-(3-hydroxypropyl)imidazol-4-yl]propanoic acid (PubChem CID 23730943) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is (2S)-2-(2-aminoethylamino)-3-[1-(3-hydroxypropyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-aminoethylamino)-3-[1-(3-hydroxypropyl)imidazol-4-yl]propanoic acid
PubChem CID23730943
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Name(2S)-2-(2-aminoethylamino)-3-[1-(3-hydroxypropyl)imidazol-4-yl]propanoic acid
SMILESNCCN[C@@H](Cc1cn(CCCO)cn1)C(=O)O
InChIInChI=1S/C11H20N4O3/c12-2-3-13-10(11(17)18)6-9-7-15(8-14-9)4-1-5-16/h7-8,10,13,16H,1-6,12H2,(H,17,18)/t10-/m0/s1
InChIKeyRCYDGVHMVIQVSF-JTQLQIEISA-N
XLogP-1.19
TPSA113.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-aminoethylamino)-3-[1-(3-hydroxypropyl)imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-(2-aminoethylamino)-3-[1-(3-hydroxypropyl)imidazol-4-yl]propanoic acid (CID 23730943) is (2S)-2-(2-aminoethylamino)-3-[1-(3-hydroxypropyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-aminoethylamino)-3-[1-(3-hydroxypropyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-(2-aminoethylamino)-3-[1-(3-hydroxypropyl)imidazol-4-yl]propanoic acid is NCCN[C@@H](Cc1cn(CCCO)cn1)C(=O)O.
What is the InChIKey of (2S)-2-(2-aminoethylamino)-3-[1-(3-hydroxypropyl)imidazol-4-yl]propanoic acid?
The InChIKey is RCYDGVHMVIQVSF-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20N4O3/c12-2-3-13-10(11(17)18)6-9-7-15(8-14-9)4-1-5-16/h7-8,10,13,16H,1-6,12H2,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-(2-aminoethylamino)-3-[1-(3-hydroxypropyl)imidazol-4-yl]propanoic acid?
(2S)-2-(2-aminoethylamino)-3-[1-(3-hydroxypropyl)imidazol-4-yl]propanoic acid has a molecular weight of 256.31 g/mol, XLogP of -1.19, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-aminoethylamino)-3-[1-(3-hydroxypropyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 23730943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).