3-phenylpropyl 5-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate

C24H29N3O5S — CID 4923544

IUPAC3-phenylpropyl 5-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
SMILESCc1cccc(OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C24H29N3O5S/c1-18-8-5-12-20(16-18)32-17-22(29)26-27-24(33)25-21(28)13-6-14-23(30)31-15-7-11-19-9-3-2-4-10-19/h2-5,8-10,12,16H,6-7,11,13-15,17H2,1H3,(H,26,29)(H2,25,27,28,33)
InChIKeyPBRZLRSCVDETGD-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.74
Rot. Bonds11

About 3-phenylpropyl 5-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate

3-phenylpropyl 5-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate (PubChem CID 4923544) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-phenylpropyl 5-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
PubChem CID4923544
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name3-phenylpropyl 5-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
SMILESCc1cccc(OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C24H29N3O5S/c1-18-8-5-12-20(16-18)32-17-22(29)26-27-24(33)25-21(28)13-6-14-23(30)31-15-7-11-19-9-3-2-4-10-19/h2-5,8-10,12,16H,6-7,11,13-15,17H2,1H3,(H,26,29)(H2,25,27,28,33)
InChIKeyPBRZLRSCVDETGD-UHFFFAOYSA-N
XLogP2.74
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate
CID 4923632
3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4923542
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
2-(3-methylphenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659062
3-(2-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]propanamide
CID 17179500
3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4928270
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate
CID 17133251
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
5-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-5-oxopentanoic acid
CID 4949760
3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
CID 4923161
3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934695
3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate
CID 54788687

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate (CID 4923544) is 3-phenylpropyl 5-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate is Cc1cccc(OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)c1.
What is the InChIKey of 3-phenylpropyl 5-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate?
The InChIKey is PBRZLRSCVDETGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-18-8-5-12-20(16-18)32-17-22(29)26-27-24(33)25-21(28)13-6-14-23(30)31-15-7-11-19-9-3-2-4-10-19/h2-5,8-10,12,16H,6-7,11,13-15,17H2,1H3,(H,26,29)(H2,25,27,28,33).
What are the key properties of 3-phenylpropyl 5-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate?
3-phenylpropyl 5-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate has a molecular weight of 471.58 g/mol, XLogP of 2.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate is sourced from PubChem (CID 4923544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).