(2S)-2-(2-aminoethylamino)-3-(1H-imidazol-5-yl)propanoic acid

C8H14N4O2 — CID 11241046

IUPAC(2S)-2-(2-aminoethylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESNCCN[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C8H14N4O2/c9-1-2-11-7(8(13)14)3-6-4-10-5-12-6/h4-5,7,11H,1-3,9H2,(H,10,12)(H,13,14)/t7-/m0/s1
InChIKeyHRGIXOAUBWGTCB-ZETCQYMHSA-N
MW198.23 g/mol
LogP-1.05
Rot. Bonds6

About (2S)-2-(2-aminoethylamino)-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-(2-aminoethylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 11241046) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is (2S)-2-(2-aminoethylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-aminoethylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID11241046
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name(2S)-2-(2-aminoethylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESNCCN[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C8H14N4O2/c9-1-2-11-7(8(13)14)3-6-4-10-5-12-6/h4-5,7,11H,1-3,9H2,(H,10,12)(H,13,14)/t7-/m0/s1
InChIKeyHRGIXOAUBWGTCB-ZETCQYMHSA-N
XLogP-1.05
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-aminoethylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-(2-aminoethylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 11241046) is (2S)-2-(2-aminoethylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(2-aminoethylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-(2-aminoethylamino)-3-(1H-imidazol-5-yl)propanoic acid is NCCN[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-(2-aminoethylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is HRGIXOAUBWGTCB-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14N4O2/c9-1-2-11-7(8(13)14)3-6-4-10-5-12-6/h4-5,7,11H,1-3,9H2,(H,10,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-(2-aminoethylamino)-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-(2-aminoethylamino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 198.23 g/mol, XLogP of -1.05, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-aminoethylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 11241046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).