3-(2-amino-2-carboxyethyl)sulfanyl-4-(tert-butylamino)-4-oxobutanoic acid

C11H20N2O5S — CID 129103519

IUPAC3-(2-amino-2-carboxyethyl)sulfanyl-4-(tert-butylamino)-4-oxobutanoic acid
SMILESCC(C)(C)NC(=O)C(CC(=O)O)SCC(N)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-11(2,3)13-9(16)7(4-8(14)15)19-5-6(12)10(17)18/h6-7H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyQKLXSTFCVPZOOZ-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.11
Rot. Bonds7

About 3-(2-amino-2-carboxyethyl)sulfanyl-4-(tert-butylamino)-4-oxobutanoic acid

3-(2-amino-2-carboxyethyl)sulfanyl-4-(tert-butylamino)-4-oxobutanoic acid (PubChem CID 129103519) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(2-amino-2-carboxyethyl)sulfanyl-4-(tert-butylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(2-amino-2-carboxyethyl)sulfanyl-4-(tert-butylamino)-4-oxobutanoic acid
PubChem CID129103519
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name3-(2-amino-2-carboxyethyl)sulfanyl-4-(tert-butylamino)-4-oxobutanoic acid
SMILESCC(C)(C)NC(=O)C(CC(=O)O)SCC(N)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-11(2,3)13-9(16)7(4-8(14)15)19-5-6(12)10(17)18/h6-7H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyQKLXSTFCVPZOOZ-UHFFFAOYSA-N
XLogP-0.11
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-(ethylamino)-4-oxobutanoic acid
CID 145373151
3-(2-amino-2-carboxyethyl)sulfanyl-4-(butan-2-ylamino)-4-oxobutanoic acid
CID 163648667
(2R)-2-amino-3-[[(2R)-2-amino-3-(tert-butylamino)-3-oxopropyl]disulfanyl]-N-tert-butylpropanamide
CID 142641960
4-(tert-butylamino)-4-oxo-2-propan-2-ylsulfanylbutanoic acid;4-(tert-butylamino)-4-oxo-3-propan-2-ylsulfanylbutanoic acid;methane;bis(yttrium)
CID 158306971
2-amino-3-[(1R)-1-hydroxy-2-oxopropyl]sulfanylpropanoic acid
CID 139470028
(2S)-2-amino-N-tert-butylbutanamide
CID 79025313
2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane
CID 167447987
S-(alpha,beta-dicarboxyethyl)glutathione calcium
CID 86746843
(2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid
CID 87664921
(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 107774252
(2S)-2,4-diamino-N-tert-butylbutanamide
CID 164800248
2-aminobutanedioic acid;methanesulfonic acid
CID 87903305

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-carboxyethyl)sulfanyl-4-(tert-butylamino)-4-oxobutanoic acid?
The IUPAC name of 3-(2-amino-2-carboxyethyl)sulfanyl-4-(tert-butylamino)-4-oxobutanoic acid (CID 129103519) is 3-(2-amino-2-carboxyethyl)sulfanyl-4-(tert-butylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-(2-amino-2-carboxyethyl)sulfanyl-4-(tert-butylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-(2-amino-2-carboxyethyl)sulfanyl-4-(tert-butylamino)-4-oxobutanoic acid is CC(C)(C)NC(=O)C(CC(=O)O)SCC(N)C(=O)O.
What is the InChIKey of 3-(2-amino-2-carboxyethyl)sulfanyl-4-(tert-butylamino)-4-oxobutanoic acid?
The InChIKey is QKLXSTFCVPZOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-11(2,3)13-9(16)7(4-8(14)15)19-5-6(12)10(17)18/h6-7H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 3-(2-amino-2-carboxyethyl)sulfanyl-4-(tert-butylamino)-4-oxobutanoic acid?
3-(2-amino-2-carboxyethyl)sulfanyl-4-(tert-butylamino)-4-oxobutanoic acid has a molecular weight of 292.36 g/mol, XLogP of -0.11, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-carboxyethyl)sulfanyl-4-(tert-butylamino)-4-oxobutanoic acid is sourced from PubChem (CID 129103519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).