2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid

C15H27NO4S — CID 65059686

IUPAC2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid
SMILESCC(C)C1CCC(N(CC(=O)O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H27NO4S/c1-11(2)12-3-5-13(6-4-12)16(9-15(17)18)14-7-8-21(19,20)10-14/h11-14H,3-10H2,1-2H3,(H,17,18)
InChIKeyMXUZNCARUYLSKN-UHFFFAOYSA-N
MW317.45 g/mol
LogP1.77
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid (PubChem CID 65059686) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid
PubChem CID65059686
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid
SMILESCC(C)C1CCC(N(CC(=O)O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H27NO4S/c1-11(2)12-3-5-13(6-4-12)16(9-15(17)18)14-7-8-21(19,20)10-14/h11-14H,3-10H2,1-2H3,(H,17,18)
InChIKeyMXUZNCARUYLSKN-UHFFFAOYSA-N
XLogP1.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid with MolForge

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(1-methylpiperidin-4-yl)amino]acetic acid
CID 65059016
2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid
CID 65059637
2-[(3,3-dimethylcyclopentyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 80699836
2-[(1,1-dioxothiolan-3-yl)-(5-methylthiolan-3-yl)amino]acetic acid
CID 79949116
2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059681
2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid
CID 65059684
2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61161627
2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid
CID 60843832
2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid
CID 60839549
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672
2-[(1,1-dioxothiolan-3-yl)-ethylsulfonylamino]acetic acid
CID 60675324
2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60845215

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid (CID 65059686) is 2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid is CC(C)C1CCC(N(CC(=O)O)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid?
The InChIKey is MXUZNCARUYLSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4S/c1-11(2)12-3-5-13(6-4-12)16(9-15(17)18)14-7-8-21(19,20)10-14/h11-14H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid has a molecular weight of 317.45 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid is sourced from PubChem (CID 65059686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).