methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate

C8H13N3O2 — CID 54011721

IUPACmethyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cncn1C
InChIInChI=1S/C8H13N3O2/c1-11-5-10-4-6(11)3-7(9)8(12)13-2/h4-5,7H,3,9H2,1-2H3/t7-/m0/s1
InChIKeyKSVGMEHIGJQRQB-ZETCQYMHSA-N
MW183.21 g/mol
LogP-0.54
Rot. Bonds3

About methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate

methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate (PubChem CID 54011721) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate
PubChem CID54011721
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Namemethyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cncn1C
InChIInChI=1S/C8H13N3O2/c1-11-5-10-4-6(11)3-7(9)8(12)13-2/h4-5,7H,3,9H2,1-2H3/t7-/m0/s1
InChIKeyKSVGMEHIGJQRQB-ZETCQYMHSA-N
XLogP-0.54
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate (CID 54011721) is methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate is COC(=O)[C@@H](N)Cc1cncn1C.
What is the InChIKey of methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate?
The InChIKey is KSVGMEHIGJQRQB-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-11-5-10-4-6(11)3-7(9)8(12)13-2/h4-5,7H,3,9H2,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate?
methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate has a molecular weight of 183.21 g/mol, XLogP of -0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 54011721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).