3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid

C13H22N2O4S — CID 80737142

IUPAC3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NC(=O)NCC1(C)CCCS1
InChIInChI=1S/C13H22N2O4S/c1-9(7-11(17)18)6-10(16)15-12(19)14-8-13(2)4-3-5-20-13/h9H,3-8H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyUXGOZSBOGILALJ-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.60
Rot. Bonds6

About 3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid

3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid (PubChem CID 80737142) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
PubChem CID80737142
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NC(=O)NCC1(C)CCCS1
InChIInChI=1S/C13H22N2O4S/c1-9(7-11(17)18)6-10(16)15-12(19)14-8-13(2)4-3-5-20-13/h9H,3-8H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyUXGOZSBOGILALJ-UHFFFAOYSA-N
XLogP1.60
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid
CID 82849016
1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
(2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid
CID 80744506
3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid
CID 80744273
2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid
CID 114898811
1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81167261
2-[(2-methylthiolan-2-yl)methylamino]propanoic acid
CID 80721632
3-methyl-5-oxo-5-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]pentanoic acid
CID 79360156
4-amino-N-[(2-methylthiolan-2-yl)methyl]pentanamide;hydrochloride
CID 120563633
1-cyclobutyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115694325
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
5-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-3-methyl-5-oxopentanoic acid
CID 104762334

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid?
The IUPAC name of 3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid (CID 80737142) is 3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for 3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)NC(=O)NCC1(C)CCCS1.
What is the InChIKey of 3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid?
The InChIKey is UXGOZSBOGILALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-9(7-11(17)18)6-10(16)15-12(19)14-8-13(2)4-3-5-20-13/h9H,3-8H2,1-2H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid?
3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid has a molecular weight of 302.40 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 80737142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).