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

C9H13N3O4 — CID 28789343

IUPAC(2S)-3-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1c[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-4(2)6(8(14)15)12-7(13)5-3-10-9(16)11-5/h3-4,6H,1-2H3,(H,12,13)(H,14,15)(H2,10,11,16)/t6-/m0/s1
InChIKeyIEGLGBQSXXDSHC-LURJTMIESA-N
MW227.22 g/mol
LogP-0.46
Rot. Bonds4

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

(2S)-3-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid (PubChem CID 28789343) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
PubChem CID28789343
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name(2S)-3-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1c[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-4(2)6(8(14)15)12-7(13)5-3-10-9(16)11-5/h3-4,6H,1-2H3,(H,12,13)(H,14,15)(H2,10,11,16)/t6-/m0/s1
InChIKeyIEGLGBQSXXDSHC-LURJTMIESA-N
XLogP-0.46
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

3,3,3-Trifluoro-2-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid
CID 79795817
2-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamido)-3-methylbutanoic acid
CID 24704998
3-[(2-Oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 43361027
(2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 70215420
(2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]-3-methylbutanoic acid
CID 138485954
(2S)-2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-methylpentanoic acid
CID 175798322
(2S)-2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-methylselanylbutanoic acid
CID 176148875
(2R)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid
CID 28205128
(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid
CID 28205130
(2R)-4-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]pentanoic acid
CID 28788927
(2S)-4-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]pentanoic acid
CID 28788929
(2R)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 28789012

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid (CID 28789343) is (2S)-3-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid is CC(C)[C@H](NC(=O)c1c[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The InChIKey is IEGLGBQSXXDSHC-LURJTMIESA-N. The full InChI is InChI=1S/C9H13N3O4/c1-4(2)6(8(14)15)12-7(13)5-3-10-9(16)11-5/h3-4,6H,1-2H3,(H,12,13)(H,14,15)(H2,10,11,16)/t6-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
(2S)-3-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.46, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 28789343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).