(2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid

C13H27N3O3S — CID 61478566

IUPAC(2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NC(CN(C)C)C(C)C)C(=O)O
InChIInChI=1S/C13H27N3O3S/c1-9(2)11(8-16(3)4)15-13(19)14-10(12(17)18)6-7-20-5/h9-11H,6-8H2,1-5H3,(H,17,18)(H2,14,15,19)/t10-,11?/m0/s1
InChIKeyYJBDFBAINBOJMG-VUWPPUDQSA-N
MW305.44 g/mol
LogP1.08
Rot. Bonds9

About (2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 61478566) has the molecular formula C13H27N3O3S and a molecular weight of 305.44 g/mol. Its IUPAC name is (2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID61478566
Molecular FormulaC13H27N3O3S
Molecular Weight305.44 g/mol
Exact Mass305.18
IUPAC Name(2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NC(CN(C)C)C(C)C)C(=O)O
InChIInChI=1S/C13H27N3O3S/c1-9(2)11(8-16(3)4)15-13(19)14-10(12(17)18)6-7-20-5/h9-11H,6-8H2,1-5H3,(H,17,18)(H2,14,15,19)/t10-,11?/m0/s1
InChIKeyYJBDFBAINBOJMG-VUWPPUDQSA-N
XLogP1.08
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910085
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61198592
(2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910165
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 54960068
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61479056
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 16792440
(2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143519
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55009407
(2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909786

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid (CID 61478566) is (2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)NC(CN(C)C)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is YJBDFBAINBOJMG-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H27N3O3S/c1-9(2)11(8-16(3)4)15-13(19)14-10(12(17)18)6-7-20-5/h9-11H,6-8H2,1-5H3,(H,17,18)(H2,14,15,19)/t10-,11?/m0/s1.
What are the key properties of (2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 305.44 g/mol, XLogP of 1.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61478566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).