(2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid

C12H20N4O3S — CID 63026754

IUPAC(2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N(C)Cc1nccn1C)C(=O)O
InChIInChI=1S/C12H20N4O3S/c1-15-6-5-13-10(15)8-16(2)12(19)14-9(11(17)18)4-7-20-3/h5-6,9H,4,7-8H2,1-3H3,(H,14,19)(H,17,18)/t9-/m0/s1
InChIKeyADMJGFSPZZLNAG-VIFPVBQESA-N
MW300.38 g/mol
LogP0.77
Rot. Bonds7

About (2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 63026754) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID63026754
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name(2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N(C)Cc1nccn1C)C(=O)O
InChIInChI=1S/C12H20N4O3S/c1-15-6-5-13-10(15)8-16(2)12(19)14-9(11(17)18)4-7-20-3/h5-6,9H,4,7-8H2,1-3H3,(H,14,19)(H,17,18)/t9-/m0/s1
InChIKeyADMJGFSPZZLNAG-VIFPVBQESA-N
XLogP0.77
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 55144045
(2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid
CID 78923453
(2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
CID 63305347
3-hydroxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 63026905
(2S)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61439965
(2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909999
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
(2R)-2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909907
(2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61423829
2-chloro-N-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]propanamide
CID 63026922
(2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909990
(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104869341

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 63026754) is (2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)N(C)Cc1nccn1C)C(=O)O.
What is the InChIKey of (2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ADMJGFSPZZLNAG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-15-6-5-13-10(15)8-16(2)12(19)14-9(11(17)18)4-7-20-3/h5-6,9H,4,7-8H2,1-3H3,(H,14,19)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 300.38 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 63026754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).