3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate

C23H27N3O6S — CID 4935034

IUPAC3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1OC
InChIInChI=1S/C23H27N3O6S/c1-30-18-11-10-17(15-19(18)31-2)22(29)25-26-23(33)24-20(27)12-13-21(28)32-14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3,(H,25,29)(H2,24,26,27,33)
InChIKeyYDBPPIBHRXOFKV-UHFFFAOYSA-N
MW473.55 g/mol
LogP2.30
Rot. Bonds10

About 3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate

3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate (PubChem CID 4935034) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
PubChem CID4935034
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1OC
InChIInChI=1S/C23H27N3O6S/c1-30-18-11-10-17(15-19(18)31-2)22(29)25-26-23(33)24-20(27)12-13-21(28)32-14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3,(H,25,29)(H2,24,26,27,33)
InChIKeyYDBPPIBHRXOFKV-UHFFFAOYSA-N
XLogP2.30
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate
CID 4934972
2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 17339002
3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate
CID 4934519
3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4934944
3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4928270
3,4-dimethoxy-N'-(3-phenylpropanoyl)benzohydrazide
CID 1107941
propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate
CID 4933378
3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17218457
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
3,4-dimethoxy-N'-[4-(2-phenylethoxy)butanoyl]benzohydrazide
CID 55833812
3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17205323
3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4923542

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate (CID 4935034) is 3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate is COc1ccc(C(=O)NNC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1OC.
What is the InChIKey of 3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate?
The InChIKey is YDBPPIBHRXOFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-30-18-11-10-17(15-19(18)31-2)22(29)25-26-23(33)24-20(27)12-13-21(28)32-14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3,(H,25,29)(H2,24,26,27,33).
What are the key properties of 3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate?
3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate has a molecular weight of 473.55 g/mol, XLogP of 2.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4935034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).