methyl 2-[[3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-3-methylbutanoate

C20H26FN3O6 — CID 3804479

IUPACmethyl 2-[[3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C1=CC(NC(=O)Nc2cccc(F)c2)C(O)C(O)C1)C(C)C
InChIInChI=1S/C20H26FN3O6/c1-10(2)16(19(28)30-3)24-18(27)11-7-14(17(26)15(25)8-11)23-20(29)22-13-6-4-5-12(21)9-13/h4-7,9-10,14-17,25-26H,8H2,1-3H3,(H,24,27)(H2,22,23,29)
InChIKeyUEIONXMDJXJGMH-UHFFFAOYSA-N
MW423.44 g/mol
LogP0.68
Rot. Bonds6

About methyl 2-[[3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-3-methylbutanoate

methyl 2-[[3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-3-methylbutanoate (PubChem CID 3804479) has the molecular formula C20H26FN3O6 and a molecular weight of 423.44 g/mol. Its IUPAC name is methyl 2-[[3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-3-methylbutanoate
PubChem CID3804479
Molecular FormulaC20H26FN3O6
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Namemethyl 2-[[3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C1=CC(NC(=O)Nc2cccc(F)c2)C(O)C(O)C1)C(C)C
InChIInChI=1S/C20H26FN3O6/c1-10(2)16(19(28)30-3)24-18(27)11-7-14(17(26)15(25)8-11)23-20(29)22-13-6-4-5-12(21)9-13/h4-7,9-10,14-17,25-26H,8H2,1-3H3,(H,24,27)(H2,22,23,29)
InChIKeyUEIONXMDJXJGMH-UHFFFAOYSA-N
XLogP0.68
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-3-methylbutanoate (CID 3804479) is methyl 2-[[3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)C1=CC(NC(=O)Nc2cccc(F)c2)C(O)C(O)C1)C(C)C.
What is the InChIKey of methyl 2-[[3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-3-methylbutanoate?
The InChIKey is UEIONXMDJXJGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O6/c1-10(2)16(19(28)30-3)24-18(27)11-7-14(17(26)15(25)8-11)23-20(29)22-13-6-4-5-12(21)9-13/h4-7,9-10,14-17,25-26H,8H2,1-3H3,(H,24,27)(H2,22,23,29).
What are the key properties of methyl 2-[[3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-3-methylbutanoate has a molecular weight of 423.44 g/mol, XLogP of 0.68, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 3804479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).