(2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid

C13H20N2O4S — CID 61423829

IUPAC(2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N(C)Cc1ccoc1C)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-9-10(4-6-19-9)8-15(2)13(18)14-11(12(16)17)5-7-20-3/h4,6,11H,5,7-8H2,1-3H3,(H,14,18)(H,16,17)/t11-/m0/s1
InChIKeyCHLLXSYKFJLMAY-NSHDSACASA-N
MW300.38 g/mol
LogP1.94
Rot. Bonds7

About (2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 61423829) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID61423829
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name(2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N(C)Cc1ccoc1C)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-9-10(4-6-19-9)8-15(2)13(18)14-11(12(16)17)5-7-20-3/h4,6,11H,5,7-8H2,1-3H3,(H,14,18)(H,16,17)/t11-/m0/s1
InChIKeyCHLLXSYKFJLMAY-NSHDSACASA-N
XLogP1.94
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

4-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]butanoic acid
CID 61423925
3-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]propanoic acid
CID 61423971
(2R)-2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909907
(2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909999
(2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61422523
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 79487537
(2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909990
(2S)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61439965
(2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 63026754
(2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55002285
3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]propanoic acid
CID 61424514

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 61423829) is (2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)N(C)Cc1ccoc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CHLLXSYKFJLMAY-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-9-10(4-6-19-9)8-15(2)13(18)14-11(12(16)17)5-7-20-3/h4,6,11H,5,7-8H2,1-3H3,(H,14,18)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61423829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).