methyl 3-[4-[[[2-methylpropyl(oxan-4-yl)amino]-sulfanylcarbamoyl]amino]phenyl]butanoate

C21H33N3O4S — CID 135157939

IUPACmethyl 3-[4-[[[2-methylpropyl(oxan-4-yl)amino]-sulfanylcarbamoyl]amino]phenyl]butanoate
SMILESCOC(=O)CC(C)c1ccc(NC(=O)N(S)N(CC(C)C)C2CCOCC2)cc1
InChIInChI=1S/C21H33N3O4S/c1-15(2)14-23(19-9-11-28-12-10-19)24(29)21(26)22-18-7-5-17(6-8-18)16(3)13-20(25)27-4/h5-8,15-16,19,29H,9-14H2,1-4H3,(H,22,26)
InChIKeyJBGISRNWGUNTIS-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.08
Rot. Bonds8

About methyl 3-[4-[[[2-methylpropyl(oxan-4-yl)amino]-sulfanylcarbamoyl]amino]phenyl]butanoate

methyl 3-[4-[[[2-methylpropyl(oxan-4-yl)amino]-sulfanylcarbamoyl]amino]phenyl]butanoate (PubChem CID 135157939) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is methyl 3-[4-[[[2-methylpropyl(oxan-4-yl)amino]-sulfanylcarbamoyl]amino]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[[2-methylpropyl(oxan-4-yl)amino]-sulfanylcarbamoyl]amino]phenyl]butanoate
PubChem CID135157939
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Namemethyl 3-[4-[[[2-methylpropyl(oxan-4-yl)amino]-sulfanylcarbamoyl]amino]phenyl]butanoate
SMILESCOC(=O)CC(C)c1ccc(NC(=O)N(S)N(CC(C)C)C2CCOCC2)cc1
InChIInChI=1S/C21H33N3O4S/c1-15(2)14-23(19-9-11-28-12-10-19)24(29)21(26)22-18-7-5-17(6-8-18)16(3)13-20(25)27-4/h5-8,15-16,19,29H,9-14H2,1-4H3,(H,22,26)
InChIKeyJBGISRNWGUNTIS-UHFFFAOYSA-N
XLogP4.08
TPSA71.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoate
CID 135172012
methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135171856
3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(oxan-4-yl)urea
CID 61340045
methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 146553061
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
methyl 4-[1-[methyl(oxan-4-yl)amino]ethyl]benzoate
CID 143159418
3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586897
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
3-[4-[1-(ethylamino)ethyl]phenyl]-1-methyl-1-(oxolan-3-yl)urea
CID 82730912
methyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 156632513
3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid
CID 122586474

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[[2-methylpropyl(oxan-4-yl)amino]-sulfanylcarbamoyl]amino]phenyl]butanoate?
The IUPAC name of methyl 3-[4-[[[2-methylpropyl(oxan-4-yl)amino]-sulfanylcarbamoyl]amino]phenyl]butanoate (CID 135157939) is methyl 3-[4-[[[2-methylpropyl(oxan-4-yl)amino]-sulfanylcarbamoyl]amino]phenyl]butanoate.
What is the SMILES notation for methyl 3-[4-[[[2-methylpropyl(oxan-4-yl)amino]-sulfanylcarbamoyl]amino]phenyl]butanoate?
The canonical SMILES for methyl 3-[4-[[[2-methylpropyl(oxan-4-yl)amino]-sulfanylcarbamoyl]amino]phenyl]butanoate is COC(=O)CC(C)c1ccc(NC(=O)N(S)N(CC(C)C)C2CCOCC2)cc1.
What is the InChIKey of methyl 3-[4-[[[2-methylpropyl(oxan-4-yl)amino]-sulfanylcarbamoyl]amino]phenyl]butanoate?
The InChIKey is JBGISRNWGUNTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-15(2)14-23(19-9-11-28-12-10-19)24(29)21(26)22-18-7-5-17(6-8-18)16(3)13-20(25)27-4/h5-8,15-16,19,29H,9-14H2,1-4H3,(H,22,26).
What are the key properties of methyl 3-[4-[[[2-methylpropyl(oxan-4-yl)amino]-sulfanylcarbamoyl]amino]phenyl]butanoate?
methyl 3-[4-[[[2-methylpropyl(oxan-4-yl)amino]-sulfanylcarbamoyl]amino]phenyl]butanoate has a molecular weight of 423.58 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[[2-methylpropyl(oxan-4-yl)amino]-sulfanylcarbamoyl]amino]phenyl]butanoate is sourced from PubChem (CID 135157939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).