dimethylcarbamoyl 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methylbenzoate

C24H29N3O5S — CID 15670281

IUPACdimethylcarbamoyl 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methylbenzoate
SMILESCc1c(NC(=O)C(CSC(=O)N(C)C)Cc2ccccc2)cccc1C(=O)OC(=O)N(C)C
InChIInChI=1S/C24H29N3O5S/c1-16-19(22(29)32-23(30)26(2)3)12-9-13-20(16)25-21(28)18(15-33-24(31)27(4)5)14-17-10-7-6-8-11-17/h6-13,18H,14-15H2,1-5H3,(H,25,28)
InChIKeyGXEGSXWXFCADFE-UHFFFAOYSA-N
MW471.58 g/mol
LogP4.05
Rot. Bonds7

About dimethylcarbamoyl 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methylbenzoate

dimethylcarbamoyl 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methylbenzoate (PubChem CID 15670281) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is dimethylcarbamoyl 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namedimethylcarbamoyl 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methylbenzoate
PubChem CID15670281
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Namedimethylcarbamoyl 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methylbenzoate
SMILESCc1c(NC(=O)C(CSC(=O)N(C)C)Cc2ccccc2)cccc1C(=O)OC(=O)N(C)C
InChIInChI=1S/C24H29N3O5S/c1-16-19(22(29)32-23(30)26(2)3)12-9-13-20(16)25-21(28)18(15-33-24(31)27(4)5)14-17-10-7-6-8-11-17/h6-13,18H,14-15H2,1-5H3,(H,25,28)
InChIKeyGXEGSXWXFCADFE-UHFFFAOYSA-N
XLogP4.05
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid
CID 15670155
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid
CID 15670291
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658
[2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate
CID 142784837
ethyl 2-[(2-methyl-3-phenylpropanoyl)amino]benzoate
CID 110356214
methyl 3-(2-chloropropanoylamino)-2-methylbenzoate
CID 43699222
methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate
CID 54996081
benzyl N-[(2S)-1-[2-methyl-3-(methylcarbamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55939917
S-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate
CID 57174560
benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
CID 15670218
methyl 2-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
CID 79196270
3-(2-bromobutanoylamino)-2-methylbenzoic acid
CID 62855570

Frequently Asked Questions

What is the IUPAC name of dimethylcarbamoyl 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methylbenzoate?
The IUPAC name of dimethylcarbamoyl 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methylbenzoate (CID 15670281) is dimethylcarbamoyl 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methylbenzoate.
What is the SMILES notation for dimethylcarbamoyl 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methylbenzoate?
The canonical SMILES for dimethylcarbamoyl 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methylbenzoate is Cc1c(NC(=O)C(CSC(=O)N(C)C)Cc2ccccc2)cccc1C(=O)OC(=O)N(C)C.
What is the InChIKey of dimethylcarbamoyl 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methylbenzoate?
The InChIKey is GXEGSXWXFCADFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-16-19(22(29)32-23(30)26(2)3)12-9-13-20(16)25-21(28)18(15-33-24(31)27(4)5)14-17-10-7-6-8-11-17/h6-13,18H,14-15H2,1-5H3,(H,25,28).
What are the key properties of dimethylcarbamoyl 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methylbenzoate?
dimethylcarbamoyl 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methylbenzoate has a molecular weight of 471.58 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylcarbamoyl 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methylbenzoate is sourced from PubChem (CID 15670281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).