2-[(2-hydroxyacetyl)amino]-3-(2-methyl-1H-imidazol-5-yl)propanoic acid

C9H13N3O4 — CID 173256060

IUPAC2-[(2-hydroxyacetyl)amino]-3-(2-methyl-1H-imidazol-5-yl)propanoic acid
SMILESCc1ncc(CC(NC(=O)CO)C(=O)O)[nH]1
InChIInChI=1S/C9H13N3O4/c1-5-10-3-6(11-5)2-7(9(15)16)12-8(14)4-13/h3,7,13H,2,4H2,1H3,(H,10,11)(H,12,14)(H,15,16)
InChIKeyYFENENMLEAPRKR-UHFFFAOYSA-N
MW227.22 g/mol
LogP-1.18
Rot. Bonds5

About 2-[(2-hydroxyacetyl)amino]-3-(2-methyl-1H-imidazol-5-yl)propanoic acid

2-[(2-hydroxyacetyl)amino]-3-(2-methyl-1H-imidazol-5-yl)propanoic acid (PubChem CID 173256060) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-[(2-hydroxyacetyl)amino]-3-(2-methyl-1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-hydroxyacetyl)amino]-3-(2-methyl-1H-imidazol-5-yl)propanoic acid
PubChem CID173256060
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name2-[(2-hydroxyacetyl)amino]-3-(2-methyl-1H-imidazol-5-yl)propanoic acid
SMILESCc1ncc(CC(NC(=O)CO)C(=O)O)[nH]1
InChIInChI=1S/C9H13N3O4/c1-5-10-3-6(11-5)2-7(9(15)16)12-8(14)4-13/h3,7,13H,2,4H2,1H3,(H,10,11)(H,12,14)(H,15,16)
InChIKeyYFENENMLEAPRKR-UHFFFAOYSA-N
XLogP-1.18
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(2-methyl-1H-imidazol-5-yl)propanoic acid;hydrochloride
CID 168922751
2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanoic acid
CID 62743108
2-(2-methyl-1H-imidazol-5-yl)acetic acid;hydrochloride
CID 67010725
2-ethyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]butanamide
CID 110666460
2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-[2-(2-methyl-5-nitroimidazol-1-yl)-1H-imidazol-5-yl]propanoic acid
CID 174989862
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoic acid
CID 11687995
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
N-methyl-7-(2-methyl-1H-imidazol-5-yl)heptanamide
CID 173264954
methyl 4-amino-5-(2-methyl-1H-imidazol-5-yl)pentanoate
CID 62962953
(2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(2-methyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67698196
(2S)-3-[2-[2-carboxy-2-(chloroamino)ethyl]sulfanyl-1H-imidazol-5-yl]-2-(chloroamino)propanoic acid
CID 160639323
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxyacetyl)amino]-3-(2-methyl-1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[(2-hydroxyacetyl)amino]-3-(2-methyl-1H-imidazol-5-yl)propanoic acid (CID 173256060) is 2-[(2-hydroxyacetyl)amino]-3-(2-methyl-1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(2-hydroxyacetyl)amino]-3-(2-methyl-1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(2-hydroxyacetyl)amino]-3-(2-methyl-1H-imidazol-5-yl)propanoic acid is Cc1ncc(CC(NC(=O)CO)C(=O)O)[nH]1.
What is the InChIKey of 2-[(2-hydroxyacetyl)amino]-3-(2-methyl-1H-imidazol-5-yl)propanoic acid?
The InChIKey is YFENENMLEAPRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-5-10-3-6(11-5)2-7(9(15)16)12-8(14)4-13/h3,7,13H,2,4H2,1H3,(H,10,11)(H,12,14)(H,15,16).
What are the key properties of 2-[(2-hydroxyacetyl)amino]-3-(2-methyl-1H-imidazol-5-yl)propanoic acid?
2-[(2-hydroxyacetyl)amino]-3-(2-methyl-1H-imidazol-5-yl)propanoic acid has a molecular weight of 227.22 g/mol, XLogP of -1.18, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxyacetyl)amino]-3-(2-methyl-1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 173256060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).