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

C10H18N4O2 — CID 23730828

IUPAC(2S)-2-(2-aminoethylamino)-3-(1-ethylimidazol-4-yl)propanoic acid
SMILESCCn1cnc(C[C@H](NCCN)C(=O)O)c1
InChIInChI=1S/C10H18N4O2/c1-2-14-6-8(13-7-14)5-9(10(15)16)12-4-3-11/h6-7,9,12H,2-5,11H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyRVUXHJZTETWWDB-VIFPVBQESA-N
MW226.28 g/mol
LogP-0.55
Rot. Bonds7

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

(2S)-2-(2-aminoethylamino)-3-(1-ethylimidazol-4-yl)propanoic acid (PubChem CID 23730828) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is (2S)-2-(2-aminoethylamino)-3-(1-ethylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-aminoethylamino)-3-(1-ethylimidazol-4-yl)propanoic acid
PubChem CID23730828
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name(2S)-2-(2-aminoethylamino)-3-(1-ethylimidazol-4-yl)propanoic acid
SMILESCCn1cnc(C[C@H](NCCN)C(=O)O)c1
InChIInChI=1S/C10H18N4O2/c1-2-14-6-8(13-7-14)5-9(10(15)16)12-4-3-11/h6-7,9,12H,2-5,11H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyRVUXHJZTETWWDB-VIFPVBQESA-N
XLogP-0.55
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.55
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-ethylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-(2-aminoethylamino)-3-(1-ethylimidazol-4-yl)propanoic acid (CID 23730828) is (2S)-2-(2-aminoethylamino)-3-(1-ethylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(2-aminoethylamino)-3-(1-ethylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-(2-aminoethylamino)-3-(1-ethylimidazol-4-yl)propanoic acid is CCn1cnc(C[C@H](NCCN)C(=O)O)c1.
What is the InChIKey of (2S)-2-(2-aminoethylamino)-3-(1-ethylimidazol-4-yl)propanoic acid?
The InChIKey is RVUXHJZTETWWDB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H18N4O2/c1-2-14-6-8(13-7-14)5-9(10(15)16)12-4-3-11/h6-7,9,12H,2-5,11H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-(2-aminoethylamino)-3-(1-ethylimidazol-4-yl)propanoic acid?
(2S)-2-(2-aminoethylamino)-3-(1-ethylimidazol-4-yl)propanoic acid has a molecular weight of 226.28 g/mol, XLogP of -0.55, 7 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-ethylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 23730828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).