(2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid

C13H26N2O3S — CID 83143519

IUPAC(2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)NCC(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3S/c1-9(13(2,3)4)8-14-12(18)15-10(11(16)17)6-7-19-5/h9-10H,6-8H2,1-5H3,(H,16,17)(H2,14,15,18)/t9?,10-/m0/s1
InChIKeyMSJHDFWMVNNXHM-AXDSSHIGSA-N
MW290.43 g/mol
LogP2.17
Rot. Bonds7

About (2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid

(2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid (PubChem CID 83143519) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
PubChem CID83143519
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name(2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)NCC(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3S/c1-9(13(2,3)4)8-14-12(18)15-10(11(16)17)6-7-19-5/h9-10H,6-8H2,1-5H3,(H,16,17)(H2,14,15,18)/t9?,10-/m0/s1
InChIKeyMSJHDFWMVNNXHM-AXDSSHIGSA-N
XLogP2.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-5-amino-5-oxo-2-(2,3,3-trimethylbutylcarbamoylamino)pentanoic acid
CID 107831064
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 29042015
(2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 107817476
(2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909786
2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 62992815
(2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 40640546
4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996302
2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 65042509
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61479056
2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108911326
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 16792440
1-propan-2-yl-3-(2,3,3-trimethylbutyl)urea
CID 115629659

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid (CID 83143519) is (2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid is CSCC[C@H](NC(=O)NCC(C)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid?
The InChIKey is MSJHDFWMVNNXHM-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-9(13(2,3)4)8-14-12(18)15-10(11(16)17)6-7-19-5/h9-10H,6-8H2,1-5H3,(H,16,17)(H2,14,15,18)/t9?,10-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid has a molecular weight of 290.43 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid is sourced from PubChem (CID 83143519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).