2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate

C29H48N2O3S — CID 4947100

IUPAC2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCNC(=S)NC(=O)CCC(=O)OCCc1ccccc1
InChIInChI=1S/C29H48N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-30-29(35)31-27(32)21-22-28(33)34-25-23-26-19-16-15-17-20-26/h15-17,19-20H,2-14,18,21-25H2,1H3,(H2,30,31,32,35)
InChIKeyRZMMFTXKLGUQBM-UHFFFAOYSA-N
MW504.78 g/mol
LogP7.02
Rot. Bonds21

About 2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate

2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate (PubChem CID 4947100) has the molecular formula C29H48N2O3S and a molecular weight of 504.78 g/mol. Its IUPAC name is 2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate
PubChem CID4947100
Molecular FormulaC29H48N2O3S
Molecular Weight504.78 g/mol
Exact Mass504.34
IUPAC Name2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCNC(=S)NC(=O)CCC(=O)OCCc1ccccc1
InChIInChI=1S/C29H48N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-30-29(35)31-27(32)21-22-28(33)34-25-23-26-19-16-15-17-20-26/h15-17,19-20H,2-14,18,21-25H2,1H3,(H2,30,31,32,35)
InChIKeyRZMMFTXKLGUQBM-UHFFFAOYSA-N
XLogP7.02
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.78
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
N-(2-phenylethylcarbamothioyl)heptanamide
CID 54789032
3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
CID 4935320
N-(2-phenylethylcarbamothioyl)butanamide
CID 5209312
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate
CID 46762743
2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate
CID 4939403
2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 4947317
pentyl 2-(2-phenylethylcarbamothioylamino)acetate
CID 3847977
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate
CID 4935321

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate (CID 4947100) is 2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate is CCCCCCCCCCCCCCCCNC(=S)NC(=O)CCC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate?
The InChIKey is RZMMFTXKLGUQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-30-29(35)31-27(32)21-22-28(33)34-25-23-26-19-16-15-17-20-26/h15-17,19-20H,2-14,18,21-25H2,1H3,(H2,30,31,32,35).
What are the key properties of 2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate?
2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate has a molecular weight of 504.78 g/mol, XLogP of 7.02, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate is sourced from PubChem (CID 4947100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).