(2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid

C16H30N2O3S — CID 126442054

IUPAC(2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)CC1CC(C)(C)NC(C)(C)C1)C(=O)O
InChIInChI=1S/C16H30N2O3S/c1-15(2)9-11(10-16(3,4)18-15)8-13(19)17-12(14(20)21)6-7-22-5/h11-12,18H,6-10H2,1-5H3,(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeyVHCFJFMFOQDEJN-LBPRGKRZSA-N
MW330.49 g/mol
LogP2.26
Rot. Bonds7

About (2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid (PubChem CID 126442054) has the molecular formula C16H30N2O3S and a molecular weight of 330.49 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid
PubChem CID126442054
Molecular FormulaC16H30N2O3S
Molecular Weight330.49 g/mol
Exact Mass330.20
IUPAC Name(2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)CC1CC(C)(C)NC(C)(C)C1)C(=O)O
InChIInChI=1S/C16H30N2O3S/c1-15(2)9-11(10-16(3,4)18-15)8-13(19)17-12(14(20)21)6-7-22-5/h11-12,18H,6-10H2,1-5H3,(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeyVHCFJFMFOQDEJN-LBPRGKRZSA-N
XLogP2.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid with MolForge

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Related Compounds

2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43183375
(2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 79607868
(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61153148
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 7128712
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
CID 131851039
4-methylsulfanyl-2-[(2-morpholin-2-ylacetyl)amino]butanoic acid
CID 66427872
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63141298
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid (CID 126442054) is (2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid is CSCC[C@H](NC(=O)CC1CC(C)(C)NC(C)(C)C1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid?
The InChIKey is VHCFJFMFOQDEJN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H30N2O3S/c1-15(2)9-11(10-16(3,4)18-15)8-13(19)17-12(14(20)21)6-7-22-5/h11-12,18H,6-10H2,1-5H3,(H,17,19)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid has a molecular weight of 330.49 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 126442054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).