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

C9H13N3O4S — CID 28789014

IUPAC(2S)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
SMILESCSCC[C@H](NC(=O)c1c[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-17-3-2-5(8(14)15)11-7(13)6-4-10-9(16)12-6/h4-5H,2-3H2,1H3,(H,11,13)(H,14,15)(H2,10,12,16)/t5-/m0/s1
InChIKeyRTMBRMPUWMGUII-YFKPBYRVSA-N
MW259.29 g/mol
LogP-0.36
Rot. Bonds6

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

(2S)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid (PubChem CID 28789014) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
PubChem CID28789014
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name(2S)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
SMILESCSCC[C@H](NC(=O)c1c[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-17-3-2-5(8(14)15)11-7(13)6-4-10-9(16)12-6/h4-5H,2-3H2,1H3,(H,11,13)(H,14,15)(H2,10,12,16)/t5-/m0/s1
InChIKeyRTMBRMPUWMGUII-YFKPBYRVSA-N
XLogP-0.36
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 42600451
2-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]-4-methylsulfanylbutanoic acid
CID 313550
2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 24710414
(2R)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 28214701
(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 28214703
(2R)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
CID 28788935
(2S)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
CID 28788937
(2R)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 28789012
(2R)-3-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 28789341
(2S)-3-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 28789343
(4R)-3-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 28791273
2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 43094325

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid (CID 28789014) is (2S)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid is CSCC[C@H](NC(=O)c1c[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The InChIKey is RTMBRMPUWMGUII-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-17-3-2-5(8(14)15)11-7(13)6-4-10-9(16)12-6/h4-5H,2-3H2,1H3,(H,11,13)(H,14,15)(H2,10,12,16)/t5-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid has a molecular weight of 259.29 g/mol, XLogP of -0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 28789014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).