4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid

C23H31NO4S — CID 87440752

IUPAC4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid
SMILESCOc1ccc(COC(C)(C)C(=S)NC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C23H31NO4S/c1-22(2,28-13-14-4-6-18(27-3)7-5-14)20(29)24-19-16-8-15-9-17(19)12-23(10-15,11-16)21(25)26/h4-7,15-17,19H,8-13H2,1-3H3,(H,24,29)(H,25,26)
InChIKeyZCVWBZAYRVCDOP-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.19
Rot. Bonds7

About 4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid

4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid (PubChem CID 87440752) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is 4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid
PubChem CID87440752
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid
SMILESCOc1ccc(COC(C)(C)C(=S)NC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C23H31NO4S/c1-22(2,28-13-14-4-6-18(27-3)7-5-14)20(29)24-19-16-8-15-9-17(19)12-23(10-15,11-16)21(25)26/h4-7,15-17,19H,8-13H2,1-3H3,(H,24,29)(H,25,26)
InChIKeyZCVWBZAYRVCDOP-UHFFFAOYSA-N
XLogP4.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid
CID 21099738
4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 174792015
methyl 2-[(4-methoxyphenyl)methoxy]-2-methylpropanoate
CID 59570909
(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid
CID 66863401
4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid
CID 21099698
4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid
CID 21099758
4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 21099695
4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid
CID 66628595
4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 66887647
methyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate
CID 141283189
(3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid
CID 11537663
4-[[1-(cyanoamino)-2-methyl-2-[[3-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid
CID 87440710

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid (CID 87440752) is 4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid is COc1ccc(COC(C)(C)C(=S)NC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1.
What is the InChIKey of 4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid?
The InChIKey is ZCVWBZAYRVCDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-22(2,28-13-14-4-6-18(27-3)7-5-14)20(29)24-19-16-8-15-9-17(19)12-23(10-15,11-16)21(25)26/h4-7,15-17,19H,8-13H2,1-3H3,(H,24,29)(H,25,26).
What are the key properties of 4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid?
4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid has a molecular weight of 417.57 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87440752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).