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

C24H29N3O5S — CID 4923542

IUPAC3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
SMILESCc1ccccc1OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C24H29N3O5S/c1-18-9-5-6-13-20(18)32-17-22(29)26-27-24(33)25-21(28)14-7-15-23(30)31-16-8-12-19-10-3-2-4-11-19/h2-6,9-11,13H,7-8,12,14-17H2,1H3,(H,26,29)(H2,25,27,28,33)
InChIKeyLCMNZSKZUOZYKL-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.74
Rot. Bonds11

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

3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate (PubChem CID 4923542) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
PubChem CID4923542
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
SMILESCc1ccccc1OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C24H29N3O5S/c1-18-9-5-6-13-20(18)32-17-22(29)26-27-24(33)25-21(28)14-7-15-23(30)31-16-8-12-19-10-3-2-4-11-19/h2-6,9-11,13H,7-8,12,14-17H2,1H3,(H,26,29)(H2,25,27,28,33)
InChIKeyLCMNZSKZUOZYKL-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 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4934480
3-phenylpropyl 5-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4923544
3-phenylpropyl 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate
CID 4923632
propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933696
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4928270
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209
3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate
CID 4934972
3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4935034
2-(2-methoxyphenoxy)-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4506420
3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
CID 4923161
2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide
CID 3462211

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate (CID 4923542) is 3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate is Cc1ccccc1OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate?
The InChIKey is LCMNZSKZUOZYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-18-9-5-6-13-20(18)32-17-22(29)26-27-24(33)25-21(28)14-7-15-23(30)31-16-8-12-19-10-3-2-4-11-19/h2-6,9-11,13H,7-8,12,14-17H2,1H3,(H,26,29)(H2,25,27,28,33).
What are the key properties of 3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate?
3-phenylpropyl 5-[[[2-(2-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-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate is sourced from PubChem (CID 4923542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).