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

C12H22N4O2 — CID 11334286

IUPAC(2S)-2-(2-aminoethylamino)-3-(1-butylimidazol-4-yl)propanoic acid
SMILESCCCCn1cnc(C[C@H](NCCN)C(=O)O)c1
InChIInChI=1S/C12H22N4O2/c1-2-3-6-16-8-10(15-9-16)7-11(12(17)18)14-5-4-13/h8-9,11,14H,2-7,13H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyLLJMTPSWZYCMHR-NSHDSACASA-N
MW254.33 g/mol
LogP0.23
Rot. Bonds9

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

(2S)-2-(2-aminoethylamino)-3-(1-butylimidazol-4-yl)propanoic acid (PubChem CID 11334286) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S)-2-(2-aminoethylamino)-3-(1-butylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-aminoethylamino)-3-(1-butylimidazol-4-yl)propanoic acid
PubChem CID11334286
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name(2S)-2-(2-aminoethylamino)-3-(1-butylimidazol-4-yl)propanoic acid
SMILESCCCCn1cnc(C[C@H](NCCN)C(=O)O)c1
InChIInChI=1S/C12H22N4O2/c1-2-3-6-16-8-10(15-9-16)7-11(12(17)18)14-5-4-13/h8-9,11,14H,2-7,13H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyLLJMTPSWZYCMHR-NSHDSACASA-N
XLogP0.23
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.23
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-butylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-(2-aminoethylamino)-3-(1-butylimidazol-4-yl)propanoic acid (CID 11334286) is (2S)-2-(2-aminoethylamino)-3-(1-butylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(2-aminoethylamino)-3-(1-butylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-(2-aminoethylamino)-3-(1-butylimidazol-4-yl)propanoic acid is CCCCn1cnc(C[C@H](NCCN)C(=O)O)c1.
What is the InChIKey of (2S)-2-(2-aminoethylamino)-3-(1-butylimidazol-4-yl)propanoic acid?
The InChIKey is LLJMTPSWZYCMHR-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N4O2/c1-2-3-6-16-8-10(15-9-16)7-11(12(17)18)14-5-4-13/h8-9,11,14H,2-7,13H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-(2-aminoethylamino)-3-(1-butylimidazol-4-yl)propanoic acid?
(2S)-2-(2-aminoethylamino)-3-(1-butylimidazol-4-yl)propanoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.23, 9 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-butylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 11334286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).