(2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid

C13H26N2O3S — CID 103955219

IUPAC(2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid
SMILESCCC(CSC)N(C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3S/c1-6-10(8-19-5)15(4)13(18)14-11(12(16)17)7-9(2)3/h9-11H,6-8H2,1-5H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1
InChIKeyPJLRAJHXLHUSPP-DTIOYNMSSA-N
MW290.43 g/mol
LogP2.27
Rot. Bonds8

About (2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid (PubChem CID 103955219) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid
PubChem CID103955219
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name(2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid
SMILESCCC(CSC)N(C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3S/c1-6-10(8-19-5)15(4)13(18)14-11(12(16)17)7-9(2)3/h9-11H,6-8H2,1-5H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1
InChIKeyPJLRAJHXLHUSPP-DTIOYNMSSA-N
XLogP2.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662742
(2S)-3-hydroxy-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 103955226
4-hydroxy-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662763
4-methyl-2-[[methyl(propan-2-yl)carbamoyl]amino]pentanoic acid
CID 61181963
(2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid
CID 103955225
(2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 104553217
2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61202519
2-(dimethylcarbamoylamino)-4-methylpentanoic acid
CID 61194019
2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662769
(2R)-4-methyl-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]pentanoic acid
CID 103955202
(2R)-2-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976291
2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 112662783

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid (CID 103955219) is (2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid is CCC(CSC)N(C)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid?
The InChIKey is PJLRAJHXLHUSPP-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-6-10(8-19-5)15(4)13(18)14-11(12(16)17)7-9(2)3/h9-11H,6-8H2,1-5H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid has a molecular weight of 290.43 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 103955219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).