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

C14H21N3O4 — CID 123583527

IUPAC5-[[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid
SMILESCC(=O)C(Cc1cnc[nH]1)NC(=O)CCC(C)(C)C(=O)O
InChIInChI=1S/C14H21N3O4/c1-9(18)11(6-10-7-15-8-16-10)17-12(19)4-5-14(2,3)13(20)21/h7-8,11H,4-6H2,1-3H3,(H,15,16)(H,17,19)(H,20,21)
InChIKeyWTDFXYJXOLUNIF-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.92
Rot. Bonds8

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

5-[[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid (PubChem CID 123583527) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-[[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid
PubChem CID123583527
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name5-[[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid
SMILESCC(=O)C(Cc1cnc[nH]1)NC(=O)CCC(C)(C)C(=O)O
InChIInChI=1S/C14H21N3O4/c1-9(18)11(6-10-7-15-8-16-10)17-12(19)4-5-14(2,3)13(20)21/h7-8,11H,4-6H2,1-3H3,(H,15,16)(H,17,19)(H,20,21)
InChIKeyWTDFXYJXOLUNIF-UHFFFAOYSA-N
XLogP0.92
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid with MolForge

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Related Compounds

2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 77015010
N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-3-(prop-1-en-2-ylamino)propanamide
CID 153381551
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 163342512
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
(2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 162640588
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 129303291
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 70890007
(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894538
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one
CID 152954292

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid (CID 123583527) is 5-[[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid is CC(=O)C(Cc1cnc[nH]1)NC(=O)CCC(C)(C)C(=O)O.
What is the InChIKey of 5-[[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid?
The InChIKey is WTDFXYJXOLUNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9(18)11(6-10-7-15-8-16-10)17-12(19)4-5-14(2,3)13(20)21/h7-8,11H,4-6H2,1-3H3,(H,15,16)(H,17,19)(H,20,21).
What are the key properties of 5-[[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid?
5-[[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 123583527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).