methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate

C14H19N3O2 — CID 160550558

IUPACmethane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate
SMILESC.COC(=O)[C@@H](N)Cc1cn(-c2ccccc2)cn1
InChIInChI=1S/C13H15N3O2.CH4/c1-18-13(17)12(14)7-10-8-16(9-15-10)11-5-3-2-4-6-11;/h2-6,8-9,12H,7,14H2,1H3;1H4/t12-;/m0./s1
InChIKeyQXZWYVTYUJHIFQ-YDALLXLXSA-N
MW261.32 g/mol
LogP1.55
Rot. Bonds4

About methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate

methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate (PubChem CID 160550558) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate
PubChem CID160550558
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Namemethane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate
SMILESC.COC(=O)[C@@H](N)Cc1cn(-c2ccccc2)cn1
InChIInChI=1S/C13H15N3O2.CH4/c1-18-13(17)12(14)7-10-8-16(9-15-10)11-5-3-2-4-6-11;/h2-6,8-9,12H,7,14H2,1H3;1H4/t12-;/m0./s1
InChIKeyQXZWYVTYUJHIFQ-YDALLXLXSA-N
XLogP1.55
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate?
The IUPAC name of methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate (CID 160550558) is methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate.
What is the SMILES notation for methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate?
The canonical SMILES for methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate is C.COC(=O)[C@@H](N)Cc1cn(-c2ccccc2)cn1.
What is the InChIKey of methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate?
The InChIKey is QXZWYVTYUJHIFQ-YDALLXLXSA-N. The full InChI is InChI=1S/C13H15N3O2.CH4/c1-18-13(17)12(14)7-10-8-16(9-15-10)11-5-3-2-4-6-11;/h2-6,8-9,12H,7,14H2,1H3;1H4/t12-;/m0./s1.
What are the key properties of methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate?
methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate has a molecular weight of 261.32 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate is sourced from PubChem (CID 160550558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).