(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid

C12H23N3O4S — CID 29042015

IUPAC(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NCC(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23N3O4S/c1-12(2,3)15-9(16)7-13-11(19)14-8(10(17)18)5-6-20-4/h8H,5-7H2,1-4H3,(H,15,16)(H,17,18)(H2,13,14,19)/t8-/m0/s1
InChIKeyFOOVSHLCFTZBCO-QMMMGPOBSA-N
MW305.40 g/mol
LogP0.41
Rot. Bonds7

About (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 29042015) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID29042015
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NCC(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23N3O4S/c1-12(2,3)15-9(16)7-13-11(19)14-8(10(17)18)5-6-20-4/h8H,5-7H2,1-4H3,(H,15,16)(H,17,18)(H2,13,14,19)/t8-/m0/s1
InChIKeyFOOVSHLCFTZBCO-QMMMGPOBSA-N
XLogP0.41
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid
CID 115356685
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 16792440
(2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143519
4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid
CID 45253519
2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 65042509
2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108911326
(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104862178
2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 106097960
(2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909786
(2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 40640546
4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996302
(2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910188

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid (CID 29042015) is (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)NCC(=O)NC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is FOOVSHLCFTZBCO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-12(2,3)15-9(16)7-13-11(19)14-8(10(17)18)5-6-20-4/h8H,5-7H2,1-4H3,(H,15,16)(H,17,18)(H2,13,14,19)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 305.40 g/mol, XLogP of 0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 29042015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).