(2S)-2-(2-aminoethylamino)-3-(1-methylimidazol-4-yl)propanoic acid

C9H16N4O2 — CID 23730827

IUPAC(2S)-2-(2-aminoethylamino)-3-(1-methylimidazol-4-yl)propanoic acid
SMILESCn1cnc(C[C@H](NCCN)C(=O)O)c1
InChIInChI=1S/C9H16N4O2/c1-13-5-7(12-6-13)4-8(9(14)15)11-3-2-10/h5-6,8,11H,2-4,10H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyZIGWTNNVVANKME-QMMMGPOBSA-N
MW212.25 g/mol
LogP-1.04
Rot. Bonds6

About (2S)-2-(2-aminoethylamino)-3-(1-methylimidazol-4-yl)propanoic acid

(2S)-2-(2-aminoethylamino)-3-(1-methylimidazol-4-yl)propanoic acid (PubChem CID 23730827) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is (2S)-2-(2-aminoethylamino)-3-(1-methylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-aminoethylamino)-3-(1-methylimidazol-4-yl)propanoic acid
PubChem CID23730827
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name(2S)-2-(2-aminoethylamino)-3-(1-methylimidazol-4-yl)propanoic acid
SMILESCn1cnc(C[C@H](NCCN)C(=O)O)c1
InChIInChI=1S/C9H16N4O2/c1-13-5-7(12-6-13)4-8(9(14)15)11-3-2-10/h5-6,8,11H,2-4,10H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyZIGWTNNVVANKME-QMMMGPOBSA-N
XLogP-1.04
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-1.04
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-methylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-(2-aminoethylamino)-3-(1-methylimidazol-4-yl)propanoic acid (CID 23730827) is (2S)-2-(2-aminoethylamino)-3-(1-methylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(2-aminoethylamino)-3-(1-methylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-(2-aminoethylamino)-3-(1-methylimidazol-4-yl)propanoic acid is Cn1cnc(C[C@H](NCCN)C(=O)O)c1.
What is the InChIKey of (2S)-2-(2-aminoethylamino)-3-(1-methylimidazol-4-yl)propanoic acid?
The InChIKey is ZIGWTNNVVANKME-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-13-5-7(12-6-13)4-8(9(14)15)11-3-2-10/h5-6,8,11H,2-4,10H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-(2-aminoethylamino)-3-(1-methylimidazol-4-yl)propanoic acid?
(2S)-2-(2-aminoethylamino)-3-(1-methylimidazol-4-yl)propanoic acid has a molecular weight of 212.25 g/mol, XLogP of -1.04, 6 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-methylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 23730827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).