2-methyl-2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid

C12H22N2O4S — CID 81222629

IUPAC2-methyl-2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCCNC(=O)CN(C)C(=O)CSC(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-5-6-13-9(15)7-14(4)10(16)8-19-12(2,3)11(17)18/h5-8H2,1-4H3,(H,13,15)(H,17,18)
InChIKeyYHJARXVDVRKSHT-UHFFFAOYSA-N
MW290.39 g/mol
LogP0.57
Rot. Bonds8

About 2-methyl-2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid

2-methyl-2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 81222629) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-methyl-2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID81222629
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Name2-methyl-2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCCNC(=O)CN(C)C(=O)CSC(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-5-6-13-9(15)7-14(4)10(16)8-19-12(2,3)11(17)18/h5-8H2,1-4H3,(H,13,15)(H,17,18)
InChIKeyYHJARXVDVRKSHT-UHFFFAOYSA-N
XLogP0.57
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 43238259
3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238288
2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 79015465
2-hydroxy-N,2-dimethyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 103429649
2-(3-aminoazetidin-1-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 65245071
2-[methyl-(2-piperidin-4-ylsulfanylacetyl)amino]-N-propylacetamide
CID 114626915
2-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81223331
N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914805
(2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid
CID 61452367
2-[(2-amino-2-oxoethyl)-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]amino]acetic acid
CID 107440194
2,2,3,3,3-pentafluoro-N-methyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 114038098
2-[methyl-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-N-propylacetamide
CID 9373409

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid (CID 81222629) is 2-methyl-2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid is CCCNC(=O)CN(C)C(=O)CSC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is YHJARXVDVRKSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-5-6-13-9(15)7-14(4)10(16)8-19-12(2,3)11(17)18/h5-8H2,1-4H3,(H,13,15)(H,17,18).
What are the key properties of 2-methyl-2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
2-methyl-2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 290.39 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 81222629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).