3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid

C11H20N2O4S — CID 105353998

IUPAC3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid
SMILESCC(C)NC(=O)NC(=O)CSC(C(=O)O)C(C)C
InChIInChI=1S/C11H20N2O4S/c1-6(2)9(10(15)16)18-5-8(14)13-11(17)12-7(3)4/h6-7,9H,5H2,1-4H3,(H,15,16)(H2,12,13,14,17)
InChIKeyHDCDKTXXLWTMLM-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.06
Rot. Bonds6

About 3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid

3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid (PubChem CID 105353998) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid
PubChem CID105353998
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid
SMILESCC(C)NC(=O)NC(=O)CSC(C(=O)O)C(C)C
InChIInChI=1S/C11H20N2O4S/c1-6(2)9(10(15)16)18-5-8(14)13-11(17)12-7(3)4/h6-7,9H,5H2,1-4H3,(H,15,16)(H2,12,13,14,17)
InChIKeyHDCDKTXXLWTMLM-UHFFFAOYSA-N
XLogP1.06
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[2-(carbamoylamino)ethylsulfanyl]-3-methylbutanoic acid
CID 18642402
(2S)-2-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 40146781
(2R)-2-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 40146783
2-[2-(2-Methylpropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 42901131
3-[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 43082842
2-[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 43082895
3-[2-(3-Methylbutylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43091317
2-[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylpropanoic acid
CID 43091347
2-[2-(3-Methylbutylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid
CID 43091422
3-[2-(Cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237217
3-[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylpropanoic acid
CID 43237227
3-[2-(Ethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237255

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid (CID 105353998) is 3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid is CC(C)NC(=O)NC(=O)CSC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid?
The InChIKey is HDCDKTXXLWTMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-6(2)9(10(15)16)18-5-8(14)13-11(17)12-7(3)4/h6-7,9H,5H2,1-4H3,(H,15,16)(H2,12,13,14,17).
What are the key properties of 3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid?
3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid has a molecular weight of 276.36 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 105353998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).