(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid

C10H15N3O3S — CID 107971719

IUPAC(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1cn(C)cn1)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-13-5-8(11-6-13)9(14)12-7(10(15)16)3-4-17-2/h5-7H,3-4H2,1-2H3,(H,12,14)(H,15,16)/t7-/m1/s1
InChIKeyZFUPHLNCSPOUSZ-SSDOTTSWSA-N
MW257.31 g/mol
LogP0.36
Rot. Bonds6

About (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 107971719) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID107971719
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1cn(C)cn1)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-13-5-8(11-6-13)9(14)12-7(10(15)16)3-4-17-2/h5-7H,3-4H2,1-2H3,(H,12,14)(H,15,16)/t7-/m1/s1
InChIKeyZFUPHLNCSPOUSZ-SSDOTTSWSA-N
XLogP0.36
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[(1-methylimidazole-4-carbonyl)amino]pentanoic acid
CID 107971121
(2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid
CID 107971770
2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62960210
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
1-(2-aminoethyl)-N-(4-methylsulfanylbutan-2-yl)imidazole-4-carboxamide
CID 107499731
5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 44823930
N-(1-aminopropan-2-yl)-1-methylimidazole-4-carboxamide
CID 107973269
(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid
CID 107971318
(2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 126446498
4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364544
N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide
CID 107975233
(2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]pentanedioic acid
CID 107497570

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 107971719) is (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)c1cn(C)cn1)C(=O)O.
What is the InChIKey of (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZFUPHLNCSPOUSZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-13-5-8(11-6-13)9(14)12-7(10(15)16)3-4-17-2/h5-7H,3-4H2,1-2H3,(H,12,14)(H,15,16)/t7-/m1/s1.
What are the key properties of (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 107971719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).