(2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid

C9H13N3O4 — CID 70215420

IUPAC(2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
SMILESC[C@H](CCNC(=O)c1c[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-5(8(14)15)2-3-10-7(13)6-4-11-9(16)12-6/h4-5H,2-3H2,1H3,(H,10,13)(H,14,15)(H2,11,12,16)/t5-/m1/s1
InChIKeyHQKNSLNTIFJEJZ-RXMQYKEDSA-N
MW227.22 g/mol
LogP-0.46
Rot. Bonds5

About (2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid

(2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid (PubChem CID 70215420) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is (2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
PubChem CID70215420
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name(2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
SMILESC[C@H](CCNC(=O)c1c[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-5(8(14)15)2-3-10-7(13)6-4-11-9(16)12-6/h4-5H,2-3H2,1H3,(H,10,13)(H,14,15)(H2,11,12,16)/t5-/m1/s1
InChIKeyHQKNSLNTIFJEJZ-RXMQYKEDSA-N
XLogP-0.46
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid (CID 70215420) is (2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid is C[C@H](CCNC(=O)c1c[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The InChIKey is HQKNSLNTIFJEJZ-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-5(8(14)15)2-3-10-7(13)6-4-11-9(16)12-6/h4-5H,2-3H2,1H3,(H,10,13)(H,14,15)(H2,11,12,16)/t5-/m1/s1.
What are the key properties of (2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
(2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 70215420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).