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

C9H12N4O4 — CID 107971770

IUPAC(2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid
SMILESCn1cnc(C(=O)N[C@H](CC(N)=O)C(=O)O)c1
InChIInChI=1S/C9H12N4O4/c1-13-3-6(11-4-13)8(15)12-5(9(16)17)2-7(10)14/h3-5H,2H2,1H3,(H2,10,14)(H,12,15)(H,16,17)/t5-/m1/s1
InChIKeyWXJFCGGLFREZBE-RXMQYKEDSA-N
MW240.22 g/mol
LogP-1.52
Rot. Bonds5

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

(2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 107971770) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is (2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid
PubChem CID107971770
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name(2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid
SMILESCn1cnc(C(=O)N[C@H](CC(N)=O)C(=O)O)c1
InChIInChI=1S/C9H12N4O4/c1-13-3-6(11-4-13)8(15)12-5(9(16)17)2-7(10)14/h3-5H,2H2,1H3,(H2,10,14)(H,12,15)(H,16,17)/t5-/m1/s1
InChIKeyWXJFCGGLFREZBE-RXMQYKEDSA-N
XLogP-1.52
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[(1-methylimidazole-4-carbonyl)amino]pentanoic acid
CID 107971121
(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 107971719
(2R)-4-amino-2-[(1-methylpyrazole-3-carbonyl)amino]-4-oxobutanoic acid
CID 107821158
(2S)-4-amino-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-4-oxobutanoic acid
CID 61142499
N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide
CID 107972197
(2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid
CID 110834843
N-(1-aminopropan-2-yl)-1-methylimidazole-4-carboxamide
CID 107973269
N-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide
CID 107974224
5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid
CID 107971710
(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid
CID 107971318
N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide
CID 107975233
4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid
CID 43522543

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid (CID 107971770) is (2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid is Cn1cnc(C(=O)N[C@H](CC(N)=O)C(=O)O)c1.
What is the InChIKey of (2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is WXJFCGGLFREZBE-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-13-3-6(11-4-13)8(15)12-5(9(16)17)2-7(10)14/h3-5H,2H2,1H3,(H2,10,14)(H,12,15)(H,16,17)/t5-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 240.22 g/mol, XLogP of -1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 107971770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).