1-[methyl-(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid

C18H23NO4S — CID 120539343

IUPAC1-[methyl-(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)CSCC(=O)c1ccccc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C18H23NO4S/c1-19(18(17(22)23)10-6-3-7-11-18)16(21)13-24-12-15(20)14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-13H2,1H3,(H,22,23)
InChIKeyARCOAARCLQQLPQ-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.85
Rot. Bonds7

About 1-[methyl-(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid

1-[methyl-(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120539343) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 1-[methyl-(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl-(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120539343
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name1-[methyl-(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)CSCC(=O)c1ccccc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C18H23NO4S/c1-19(18(17(22)23)10-6-3-7-11-18)16(21)13-24-12-15(20)14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-13H2,1H3,(H,22,23)
InChIKeyARCOAARCLQQLPQ-UHFFFAOYSA-N
XLogP2.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[methyl-(2-propylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120539931
1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539611
1-[methyl-(2-phenylmethoxyacetyl)amino]cyclohexane-1-carboxylic acid
CID 120540070
1-[methyl-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120539892
2-[2-(dimethylamino)ethylsulfanyl]-1-phenylethanone
CID 59233390
1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120540141
2-[ethyl-(2-phenacylsulfanylacetyl)amino]acetic acid
CID 119206349
N-(1-aminopropan-2-yl)-N-methyl-2-phenacylsulfanylacetamide;hydrochloride
CID 119582126
2-ethylsulfanyl-1-phenylethanone
CID 2776060
1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539598
1-[furan-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 120540079
1-[(2-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539755

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[methyl-(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid (CID 120539343) is 1-[methyl-(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl-(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[methyl-(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid is CN(C(=O)CSCC(=O)c1ccccc1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[methyl-(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is ARCOAARCLQQLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-19(18(17(22)23)10-6-3-7-11-18)16(21)13-24-12-15(20)14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-13H2,1H3,(H,22,23).
What are the key properties of 1-[methyl-(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid?
1-[methyl-(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 349.45 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).