2-hydroxy-2-methyl-3-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]propanoic acid

C9H18N2O4S — CID 112662584

IUPAC2-hydroxy-2-methyl-3-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]propanoic acid
SMILESCSCCN(C)C(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-9(15,7(12)13)6-10-8(14)11(2)4-5-16-3/h15H,4-6H2,1-3H3,(H,10,14)(H,12,13)
InChIKeyBCLJHUDFQRYTGU-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.17
Rot. Bonds6

About 2-hydroxy-2-methyl-3-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]propanoic acid

2-hydroxy-2-methyl-3-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]propanoic acid (PubChem CID 112662584) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]propanoic acid
PubChem CID112662584
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name2-hydroxy-2-methyl-3-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]propanoic acid
SMILESCSCCN(C)C(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-9(15,7(12)13)6-10-8(14)11(2)4-5-16-3/h15H,4-6H2,1-3H3,(H,10,14)(H,12,13)
InChIKeyBCLJHUDFQRYTGU-UHFFFAOYSA-N
XLogP-0.17
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-2-methyl-3-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 66175927
3-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66176598
2-ethyl-2-[[[methyl(2-methylsulfanylethyl)carbamoyl]amino]methyl]butanoic acid
CID 112662693
2-hydroxy-3-[[2-methoxyethyl(methyl)carbamoyl]amino]-2-methylpropanoic acid
CID 66177000
2-hydroxy-3-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 66173046
2-hydroxy-2-methyl-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid
CID 66177198
(2R)-3,3-dimethyl-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]butanoic acid
CID 103955197
2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid
CID 66171975
3-[[butan-2-yl(methyl)carbamoyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66176137
2-hydroxy-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-methylpropanoic acid
CID 107482036
2-methyl-2-[4-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]phenyl]propanoic acid
CID 115986439
4-[[butyl(methyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66000804

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]propanoic acid (CID 112662584) is 2-hydroxy-2-methyl-3-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]propanoic acid is CSCCN(C)C(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]propanoic acid?
The InChIKey is BCLJHUDFQRYTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-9(15,7(12)13)6-10-8(14)11(2)4-5-16-3/h15H,4-6H2,1-3H3,(H,10,14)(H,12,13).
What are the key properties of 2-hydroxy-2-methyl-3-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]propanoic acid?
2-hydroxy-2-methyl-3-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]propanoic acid has a molecular weight of 250.32 g/mol, XLogP of -0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 112662584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).