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

C9H13N3O3 — CID 57325304

IUPACoxiran-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)OCC1CO1
InChIInChI=1S/C9H13N3O3/c10-8(1-6-2-11-5-12-6)9(13)15-4-7-3-14-7/h2,5,7-8H,1,3-4,10H2,(H,11,12)/t7?,8-/m0/s1
InChIKeyDQJPYXCDTZAWTC-MQWKRIRWSA-N
MW211.22 g/mol
LogP-0.78
Rot. Bonds5

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

oxiran-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate (PubChem CID 57325304) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is oxiran-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
PubChem CID57325304
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Nameoxiran-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)OCC1CO1
InChIInChI=1S/C9H13N3O3/c10-8(1-6-2-11-5-12-6)9(13)15-4-7-3-14-7/h2,5,7-8H,1,3-4,10H2,(H,11,12)/t7?,8-/m0/s1
InChIKeyDQJPYXCDTZAWTC-MQWKRIRWSA-N
XLogP-0.78
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

oxolan-2-ylmethyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104894879
cyclopropylmethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61150588
cyclopropylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61151381
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
2-cyclopropylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 106202649
2-trimethylsilylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57194966
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104563198
nitroso (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 87399631
[(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57177492
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of oxiran-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate (CID 57325304) is oxiran-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for oxiran-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for oxiran-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate is N[C@@H](Cc1cnc[nH]1)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is DQJPYXCDTZAWTC-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H13N3O3/c10-8(1-6-2-11-5-12-6)9(13)15-4-7-3-14-7/h2,5,7-8H,1,3-4,10H2,(H,11,12)/t7?,8-/m0/s1.
What are the key properties of oxiran-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
oxiran-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 211.22 g/mol, XLogP of -0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 57325304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).