methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate

C22H27N3O5S — CID 55847188

IUPACmethyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)C(CCSC)NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C22H27N3O5S/c1-29-22(28)24-17-10-8-16(9-11-17)14-23-21(27)19(12-13-31-2)25-20(26)15-30-18-6-4-3-5-7-18/h3-11,19H,12-15H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyFPZOERIKHJYRGP-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.80
Rot. Bonds11

About methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate

methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate (PubChem CID 55847188) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate
PubChem CID55847188
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Namemethyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)C(CCSC)NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C22H27N3O5S/c1-29-22(28)24-17-10-8-16(9-11-17)14-23-21(27)19(12-13-31-2)25-20(26)15-30-18-6-4-3-5-7-18/h3-11,19H,12-15H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyFPZOERIKHJYRGP-UHFFFAOYSA-N
XLogP2.80
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate with MolForge

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Related Compounds

(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
(2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 34146017
N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 46423028
(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9104887
N-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591
N-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 42997971
N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24639191
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide
CID 32694138
N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55954768
(2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide
CID 51954584
N-(6-amino-3-pyridinyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 119516205
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate (CID 55847188) is methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNC(=O)C(CCSC)NC(=O)COc2ccccc2)cc1.
What is the InChIKey of methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate?
The InChIKey is FPZOERIKHJYRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-29-22(28)24-17-10-8-16(9-11-17)14-23-21(27)19(12-13-31-2)25-20(26)15-30-18-6-4-3-5-7-18/h3-11,19H,12-15H2,1-2H3,(H,23,27)(H,24,28)(H,25,26).
What are the key properties of methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate has a molecular weight of 445.54 g/mol, XLogP of 2.80, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 55847188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).