(2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid

C13H27N3O3S — CID 104909786

IUPAC(2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NCC(C)(C)CN(C)C)C(=O)O
InChIInChI=1S/C13H27N3O3S/c1-13(2,9-16(3)4)8-14-12(19)15-10(11(17)18)6-7-20-5/h10H,6-9H2,1-5H3,(H,17,18)(H2,14,15,19)/t10-/m1/s1
InChIKeyGMHLQRFUHKCSKN-SNVBAGLBSA-N
MW305.44 g/mol
LogP1.08
Rot. Bonds9

About (2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104909786) has the molecular formula C13H27N3O3S and a molecular weight of 305.44 g/mol. Its IUPAC name is (2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104909786
Molecular FormulaC13H27N3O3S
Molecular Weight305.44 g/mol
Exact Mass305.18
IUPAC Name(2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NCC(C)(C)CN(C)C)C(=O)O
InChIInChI=1S/C13H27N3O3S/c1-13(2,9-16(3)4)8-14-12(19)15-10(11(17)18)6-7-20-5/h10H,6-9H2,1-5H3,(H,17,18)(H2,14,15,19)/t10-/m1/s1
InChIKeyGMHLQRFUHKCSKN-SNVBAGLBSA-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 (2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307008
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 16792440
(2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143519
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 29042015
4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid
CID 80540539
(2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 40640546
(2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61478566
4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996302
(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 105419519
2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 65042509
2-(2,2-dimethylbutanoylamino)-4-methylsulfanylbutanoic acid
CID 62680095
2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108911326

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid (CID 104909786) is (2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)NCC(C)(C)CN(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is GMHLQRFUHKCSKN-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H27N3O3S/c1-13(2,9-16(3)4)8-14-12(19)15-10(11(17)18)6-7-20-5/h10H,6-9H2,1-5H3,(H,17,18)(H2,14,15,19)/t10-/m1/s1.
What are the key properties of (2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]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 (2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104909786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).