decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate

C16H29N3O2 — CID 176896524

IUPACdecyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESCCCCCCCCCCOC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C16H29N3O2/c1-2-3-4-5-6-7-8-9-10-21-16(20)15(17)11-14-12-18-13-19-14/h12-13,15H,2-11,17H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyOFSQLMVGEYWNCJ-HNNXBMFYSA-N
MW295.43 g/mol
LogP2.96
Rot. Bonds12

About decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate

decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate (PubChem CID 176896524) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namedecyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
PubChem CID176896524
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Namedecyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESCCCCCCCCCCOC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C16H29N3O2/c1-2-3-4-5-6-7-8-9-10-21-16(20)15(17)11-14-12-18-13-19-14/h12-13,15H,2-11,17H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyOFSQLMVGEYWNCJ-HNNXBMFYSA-N
XLogP2.96
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61302323
butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride
CID 90675049
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 129086951
2-trimethylsilylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57194966
(2S)-2-amino-N-dodecyl-3-(1H-imidazol-5-yl)propanamide
CID 10805811
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104563198
2-propan-2-yloxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61278463
3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 66224172
octyl 2-(1H-imidazol-5-yl)acetate
CID 25133039
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide
CID 139763969

Frequently Asked Questions

What is the IUPAC name of decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate (CID 176896524) is decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate is CCCCCCCCCCOC(=O)[C@@H](N)Cc1cnc[nH]1.
What is the InChIKey of decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is OFSQLMVGEYWNCJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-2-3-4-5-6-7-8-9-10-21-16(20)15(17)11-14-12-18-13-19-14/h12-13,15H,2-11,17H2,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 295.43 g/mol, XLogP of 2.96, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 176896524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).