4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C13H21N3O3 — CID 65232349

IUPAC4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCCc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-9(2)13(3,12(18)19)6-11(17)15-5-4-10-7-14-8-16-10/h7-9H,4-6H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeySMJTZZACYRPIQN-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.21
Rot. Bonds7

About 4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 65232349) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID65232349
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCCc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-9(2)13(3,12(18)19)6-11(17)15-5-4-10-7-14-8-16-10/h7-9H,4-6H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeySMJTZZACYRPIQN-UHFFFAOYSA-N
XLogP1.21
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid with MolForge

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Related Compounds

3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid
CID 126647448
tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate
CID 10588966
3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 65231716
4-amino-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylpentanamide
CID 65232151
(2S)-2-amino-N-[2-(1H-imidazol-5-yl)ethyl]-3,3-dimethylbutanamide
CID 65232379
3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 2574
2-(1H-imidazol-5-yl)ethylurea
CID 10582986
N-[2-(1H-imidazol-5-yl)ethyl]heptanamide
CID 14712098
N-[2-(1H-imidazol-5-yl)ethyl]hexadecanamide
CID 171117218
2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 54896845
N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-N'-[2-(3H-pyrrol-4-yl)ethyl]pentanediamide
CID 147182456
1-ethyl-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231782

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 65232349) is 4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)NCCc1cnc[nH]1)C(=O)O.
What is the InChIKey of 4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is SMJTZZACYRPIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9(2)13(3,12(18)19)6-11(17)15-5-4-10-7-14-8-16-10/h7-9H,4-6H2,1-3H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 65232349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).