(2S)-2-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

C13H24N2O4S — CID 63706568

IUPAC(2S)-2-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N(C)CC1CCCOC1)C(=O)O
InChIInChI=1S/C13H24N2O4S/c1-15(8-10-4-3-6-19-9-10)13(18)14-11(12(16)17)5-7-20-2/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1
InChIKeyLJHMGZSDOSODLM-DTIOYNMSSA-N
MW304.41 g/mol
LogP1.26
Rot. Bonds7

About (2S)-2-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 63706568) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is (2S)-2-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID63706568
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name(2S)-2-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N(C)CC1CCCOC1)C(=O)O
InChIInChI=1S/C13H24N2O4S/c1-15(8-10-4-3-6-19-9-10)13(18)14-11(12(16)17)5-7-20-2/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1
InChIKeyLJHMGZSDOSODLM-DTIOYNMSSA-N
XLogP1.26
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 82742681
2-methyl-4-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 80541148
(2S)-2-[[cyclopentylmethyl(methyl)carbamoyl]amino]pentanedioic acid
CID 63657379
(2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid
CID 63707575
2-hydroxy-3-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]propanoic acid
CID 66166156
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
(2S)-5-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61443524
(2R)-2-[[cyclopropyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909881
(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909826
3-cyclobutyl-1-methyl-1-(oxan-3-ylmethyl)urea
CID 115618287
2-[[cyclopentylmethyl(methyl)carbamoyl]amino]-4-methoxybutanoic acid
CID 63656361
(2R)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80756889

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 63706568) is (2S)-2-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)N(C)CC1CCCOC1)C(=O)O.
What is the InChIKey of (2S)-2-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is LJHMGZSDOSODLM-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-15(8-10-4-3-6-19-9-10)13(18)14-11(12(16)17)5-7-20-2/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 304.41 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 63706568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).