(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;cycloicosanone

C26H47N3O3 — CID 175600781

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;cycloicosanone
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)O.O=C1CCCCCCCCCCCCCCCCCCC1
InChIInChI=1S/C20H38O.C6H9N3O2/c21-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-20;7-5(6(10)11)1-4-2-8-3-9-4/h1-19H2;2-3,5H,1,7H2,(H,8,9)(H,10,11)/t;5-/m.0/s1
InChIKeyOVXPLNQSAGGGOT-ZSCHJXSPSA-N
MW449.68 g/mol
LogP6.35
Rot. Bonds3

About (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;cycloicosanone

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;cycloicosanone (PubChem CID 175600781) has the molecular formula C26H47N3O3 and a molecular weight of 449.68 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;cycloicosanone.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;cycloicosanone
PubChem CID175600781
Molecular FormulaC26H47N3O3
Molecular Weight449.68 g/mol
Exact Mass449.36
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;cycloicosanone
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)O.O=C1CCCCCCCCCCCCCCCCCCC1
InChIInChI=1S/C20H38O.C6H9N3O2/c21-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-20;7-5(6(10)11)1-4-2-8-3-9-4/h1-19H2;2-3,5H,1,7H2,(H,8,9)(H,10,11)/t;5-/m.0/s1
InChIKeyOVXPLNQSAGGGOT-ZSCHJXSPSA-N
XLogP6.35
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;cycloicosanone?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;cycloicosanone (CID 175600781) is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;cycloicosanone.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;cycloicosanone?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;cycloicosanone is N[C@@H](Cc1cnc[nH]1)C(=O)O.O=C1CCCCCCCCCCCCCCCCCCC1.
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;cycloicosanone?
The InChIKey is OVXPLNQSAGGGOT-ZSCHJXSPSA-N. The full InChI is InChI=1S/C20H38O.C6H9N3O2/c21-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-20;7-5(6(10)11)1-4-2-8-3-9-4/h1-19H2;2-3,5H,1,7H2,(H,8,9)(H,10,11)/t;5-/m.0/s1.
What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;cycloicosanone?
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;cycloicosanone has a molecular weight of 449.68 g/mol, XLogP of 6.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;cycloicosanone is sourced from PubChem (CID 175600781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).