5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid

C13H19N3O5 — CID 129303291

IUPAC5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-13(2,5-11(18)19)4-10(17)16-9(12(20)21)3-8-6-14-7-15-8/h6-7,9H,3-5H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyARXBGRUPMVCXLV-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.41
Rot. Bonds8

About 5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 129303291) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID129303291
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-13(2,5-11(18)19)4-10(17)16-9(12(20)21)3-8-6-14-7-15-8/h6-7,9H,3-5H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyARXBGRUPMVCXLV-UHFFFAOYSA-N
XLogP0.41
TPSA132.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-5-oxopentanoic acid
CID 123421350
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CID 77015010
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385
(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894253
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
(2R)-2-[(2-ethoxyacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 28777519
3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 106330520
(2S)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096138
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
(2S)-2-[(2-cyanoacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11379048
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 129303291) is 5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is ARXBGRUPMVCXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-13(2,5-11(18)19)4-10(17)16-9(12(20)21)3-8-6-14-7-15-8/h6-7,9H,3-5H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 297.31 g/mol, XLogP of 0.41, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 129303291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).