1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid

C12H20N2O3S — CID 81167261

IUPAC1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
SMILESCC1(CNC(=O)NC2(C(=O)O)CCC2)CCCS1
InChIInChI=1S/C12H20N2O3S/c1-11(4-3-7-18-11)8-13-10(17)14-12(9(15)16)5-2-6-12/h2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyDSYAHRBZHRDHEK-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.58
Rot. Bonds4

About 1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid

1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid (PubChem CID 81167261) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
PubChem CID81167261
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
SMILESCC1(CNC(=O)NC2(C(=O)O)CCC2)CCCS1
InChIInChI=1S/C12H20N2O3S/c1-11(4-3-7-18-11)8-13-10(17)14-12(9(15)16)5-2-6-12/h2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyDSYAHRBZHRDHEK-UHFFFAOYSA-N
XLogP1.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 80743662
1-cyclobutyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115694325
(2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid
CID 80744506
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
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
N-[(2-methylthiolan-2-yl)methyl]cyclopropanecarboxamide
CID 80528490
5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid
CID 82849016
3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 80737142
2-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid
CID 80743259
3-amino-N-[(2-methylthiolan-2-yl)methyl]propanamide
CID 80737620

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid (CID 81167261) is 1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid is CC1(CNC(=O)NC2(C(=O)O)CCC2)CCCS1.
What is the InChIKey of 1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid?
The InChIKey is DSYAHRBZHRDHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-11(4-3-7-18-11)8-13-10(17)14-12(9(15)16)5-2-6-12/h2-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid?
1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81167261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).