(2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid

C13H22N4O3 — CID 78923453

IUPAC(2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)N(C)Cc1nccn1C)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-9(2)7-10(12(18)19)15-13(20)17(4)8-11-14-5-6-16(11)3/h5-6,9-10H,7-8H2,1-4H3,(H,15,20)(H,18,19)/t10-/m1/s1
InChIKeyXJXYVPAFTNRRKK-SNVBAGLBSA-N
MW282.34 g/mol
LogP1.06
Rot. Bonds6

About (2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid

(2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid (PubChem CID 78923453) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid
PubChem CID78923453
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name(2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)N(C)Cc1nccn1C)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-9(2)7-10(12(18)19)15-13(20)17(4)8-11-14-5-6-16(11)3/h5-6,9-10H,7-8H2,1-4H3,(H,15,20)(H,18,19)/t10-/m1/s1
InChIKeyXJXYVPAFTNRRKK-SNVBAGLBSA-N
XLogP1.06
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid with MolForge

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Related Compounds

3-hydroxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 55144045
(2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
CID 63305347
(2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 63026754
3-hydroxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 63026905
2-chloro-N-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]propanamide
CID 63026922
(2R)-2-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976178
N,N,4-trimethyl-2-[(1-methylimidazol-2-yl)methylamino]pentanamide
CID 62357240
3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid
CID 62852079
(2R)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-(5-phenyltetrazol-2-yl)propanamide
CID 96561738
(2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 78976487
2-(dimethylcarbamoylamino)-4-methylpentanoic acid
CID 61194019
(Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid
CID 63270410

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid (CID 78923453) is (2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid is CC(C)C[C@@H](NC(=O)N(C)Cc1nccn1C)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid?
The InChIKey is XJXYVPAFTNRRKK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-9(2)7-10(12(18)19)15-13(20)17(4)8-11-14-5-6-16(11)3/h5-6,9-10H,7-8H2,1-4H3,(H,15,20)(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid?
(2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 78923453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).