3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid

C13H24N2O3S — CID 80744273

IUPAC3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)NCC1(C)CCCS1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-9(2)10(11(16)17)7-14-12(18)15-8-13(3)5-4-6-19-13/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyOOTFKGPRKYIQQZ-UHFFFAOYSA-N
MW288.41 g/mol
LogP1.93
Rot. Bonds6

About 3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid

3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid (PubChem CID 80744273) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid
PubChem CID80744273
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)NCC1(C)CCCS1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-9(2)10(11(16)17)7-14-12(18)15-8-13(3)5-4-6-19-13/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyOOTFKGPRKYIQQZ-UHFFFAOYSA-N
XLogP1.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid
CID 114898811
1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
(2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid
CID 80744506
2-[(2-methylthiolan-2-yl)methylamino]propanoic acid
CID 80721632
2-[[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 83113826
5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid
CID 82849016
3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 80737142
1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81167261
(2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride
CID 119809936
1-cyclobutyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115694325
2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid
CID 80743142
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid (CID 80744273) is 3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid is CC(C)C(CNC(=O)NCC1(C)CCCS1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid?
The InChIKey is OOTFKGPRKYIQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-9(2)10(11(16)17)7-14-12(18)15-8-13(3)5-4-6-19-13/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid?
3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid has a molecular weight of 288.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 80744273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).