(2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid

C10H20N2O4S — CID 107841097

IUPAC(2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid
SMILESCSC(C)(C)CNC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C10H20N2O4S/c1-10(2,17-3)6-12-9(16)11-5-4-7(13)8(14)15/h7,13H,4-6H2,1-3H3,(H,14,15)(H2,11,12,16)/t7-/m0/s1
InChIKeyINKTWKVGOOCHRK-ZETCQYMHSA-N
MW264.35 g/mol
LogP0.26
Rot. Bonds7

About (2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid

(2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid (PubChem CID 107841097) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid
PubChem CID107841097
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name(2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid
SMILESCSC(C)(C)CNC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C10H20N2O4S/c1-10(2,17-3)6-12-9(16)11-5-4-7(13)8(14)15/h7,13H,4-6H2,1-3H3,(H,14,15)(H2,11,12,16)/t7-/m0/s1
InChIKeyINKTWKVGOOCHRK-ZETCQYMHSA-N
XLogP0.26
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,3-dimethylbutylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841235
6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid
CID 113479248
4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841000
4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 114007416
(2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid
CID 107567623
(2S)-4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-hydroxybutanoic acid
CID 107839483
(2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid
CID 104864506
4-(2,3-dimethylbutylcarbamoylamino)-2-hydroxybutanoic acid
CID 107840202
4-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 107840927
(2S)-4-[2-(diethylamino)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 114007114
(2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid
CID 107840685
2-hydroxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 107841054

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid (CID 107841097) is (2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid is CSC(C)(C)CNC(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid?
The InChIKey is INKTWKVGOOCHRK-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-10(2,17-3)6-12-9(16)11-5-4-7(13)8(14)15/h7,13H,4-6H2,1-3H3,(H,14,15)(H2,11,12,16)/t7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid?
(2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid has a molecular weight of 264.35 g/mol, XLogP of 0.26, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 107841097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).