3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid;ethane

C18H32F2N2O5 — CID 164604392

IUPAC3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid;ethane
SMILESCC.CC(=O)NC(C(=O)NCC(F)(F)C(=O)O)C(C)OCC1CCCCC1
InChIInChI=1S/C16H26F2N2O5.C2H6/c1-10(25-8-12-6-4-3-5-7-12)13(20-11(2)21)14(22)19-9-16(17,18)15(23)24;1-2/h10,12-13H,3-9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24);1-2H3
InChIKeySPGYYWOCMQZHJO-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.34
Rot. Bonds9

About 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid;ethane

3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid;ethane (PubChem CID 164604392) has the molecular formula C18H32F2N2O5 and a molecular weight of 394.46 g/mol. Its IUPAC name is 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid;ethane.

Molecular Properties

Compound Name3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid;ethane
PubChem CID164604392
Molecular FormulaC18H32F2N2O5
Molecular Weight394.46 g/mol
Exact Mass394.23
IUPAC Name3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid;ethane
SMILESCC.CC(=O)NC(C(=O)NCC(F)(F)C(=O)O)C(C)OCC1CCCCC1
InChIInChI=1S/C16H26F2N2O5.C2H6/c1-10(25-8-12-6-4-3-5-7-12)13(20-11(2)21)14(22)19-9-16(17,18)15(23)24;1-2/h10,12-13H,3-9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24);1-2H3
InChIKeySPGYYWOCMQZHJO-UHFFFAOYSA-N
XLogP2.34
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(5,6-difluorohexyl)-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 138478967
(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-19-(6,6,6-trifluorohexyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 138479052
(3S)-3-amino-4-[[1-methoxy-4-(2-methylcyclohexyl)oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 44384188
(3S)-3-amino-4-[[1-methoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73345542
(3S)-3-amino-4-[[1-ethoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73353120
(3S)-3-amino-4-[[1-(2,6-dimethylcyclohexyl)oxy-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73353121
N-trifluoroacetyl-l-valyl-l-valine cyclohexyl ester
CID 129811595
3,6-Bis(acetyl-O-methylserinyl-amino)-7-cyclohexyl-5-hydroxy-4,4-difluoro-2-methylheptane
CID 67748007
(5S)-4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetate
CID 90710662
18,18-difluoro-19-hexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 138473504
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-3-[(2R,6S)-6-amino-7-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-methyl-5-oxoheptoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 138478665
(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-15-(2-methylpropyl)-18-(2,2,2-trifluoroethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 138478695

Frequently Asked Questions

What is the IUPAC name of 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid;ethane?
The IUPAC name of 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid;ethane (CID 164604392) is 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid;ethane.
What is the SMILES notation for 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid;ethane?
The canonical SMILES for 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid;ethane is CC.CC(=O)NC(C(=O)NCC(F)(F)C(=O)O)C(C)OCC1CCCCC1.
What is the InChIKey of 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid;ethane?
The InChIKey is SPGYYWOCMQZHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N2O5.C2H6/c1-10(25-8-12-6-4-3-5-7-12)13(20-11(2)21)14(22)19-9-16(17,18)15(23)24;1-2/h10,12-13H,3-9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24);1-2H3.
What are the key properties of 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid;ethane?
3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid;ethane has a molecular weight of 394.46 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid;ethane is sourced from PubChem (CID 164604392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).