ethyl 2-[(2-benzamidoacetyl)amino]-2-tert-butylsulfanylpropanoate

C18H26N2O4S — CID 90111327

IUPACethyl 2-[(2-benzamidoacetyl)amino]-2-tert-butylsulfanylpropanoate
SMILESCCOC(=O)C(C)(NC(=O)CNC(=O)c1ccccc1)SC(C)(C)C
InChIInChI=1S/C18H26N2O4S/c1-6-24-16(23)18(5,25-17(2,3)4)20-14(21)12-19-15(22)13-10-8-7-9-11-13/h7-11H,6,12H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyJHIHCYXSJNMSBO-UHFFFAOYSA-N
MW366.48 g/mol
LogP2.34
Rot. Bonds7

About ethyl 2-[(2-benzamidoacetyl)amino]-2-tert-butylsulfanylpropanoate

ethyl 2-[(2-benzamidoacetyl)amino]-2-tert-butylsulfanylpropanoate (PubChem CID 90111327) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is ethyl 2-[(2-benzamidoacetyl)amino]-2-tert-butylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(2-benzamidoacetyl)amino]-2-tert-butylsulfanylpropanoate
PubChem CID90111327
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Nameethyl 2-[(2-benzamidoacetyl)amino]-2-tert-butylsulfanylpropanoate
SMILESCCOC(=O)C(C)(NC(=O)CNC(=O)c1ccccc1)SC(C)(C)C
InChIInChI=1S/C18H26N2O4S/c1-6-24-16(23)18(5,25-17(2,3)4)20-14(21)12-19-15(22)13-10-8-7-9-11-13/h7-11H,6,12H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyJHIHCYXSJNMSBO-UHFFFAOYSA-N
XLogP2.34
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-[(2-benzamidoacetyl)amino]-2-tert-butylsulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-benzamidoacetyl)amino]-2-methylpropanoic acid
CID 61262989
(2-ethoxy-2-oxoethyl) 2-benzamidoacetate
CID 134093202
N-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]benzamide
CID 62520110
N-[2-[(4-hydroxy-2-methylbutan-2-yl)amino]-2-oxoethyl]benzamide
CID 115869842
N-[2-(ethoxyamino)-2-oxoethyl]-4-phenylbenzamide
CID 18169121
3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid
CID 134098342
sodium;amino 2-benzamidoacetate;hydride
CID 175503094
(2-hydroxy-2-methylpropyl) 2-benzamidoacetate
CID 134970204
ethyl 4-acetyl-2-[(2-benzamidoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763529
1-O,1-O-diethyl 2-O-propan-2-yl 3-benzamido-1-methylpropane-1,1,2-tricarboxylate
CID 15749582
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
(2-methoxy-2-oxoethyl) 2-benzamidoacetate
CID 24647854

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-benzamidoacetyl)amino]-2-tert-butylsulfanylpropanoate?
The IUPAC name of ethyl 2-[(2-benzamidoacetyl)amino]-2-tert-butylsulfanylpropanoate (CID 90111327) is ethyl 2-[(2-benzamidoacetyl)amino]-2-tert-butylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-[(2-benzamidoacetyl)amino]-2-tert-butylsulfanylpropanoate?
The canonical SMILES for ethyl 2-[(2-benzamidoacetyl)amino]-2-tert-butylsulfanylpropanoate is CCOC(=O)C(C)(NC(=O)CNC(=O)c1ccccc1)SC(C)(C)C.
What is the InChIKey of ethyl 2-[(2-benzamidoacetyl)amino]-2-tert-butylsulfanylpropanoate?
The InChIKey is JHIHCYXSJNMSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-6-24-16(23)18(5,25-17(2,3)4)20-14(21)12-19-15(22)13-10-8-7-9-11-13/h7-11H,6,12H2,1-5H3,(H,19,22)(H,20,21).
What are the key properties of ethyl 2-[(2-benzamidoacetyl)amino]-2-tert-butylsulfanylpropanoate?
ethyl 2-[(2-benzamidoacetyl)amino]-2-tert-butylsulfanylpropanoate has a molecular weight of 366.48 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-benzamidoacetyl)amino]-2-tert-butylsulfanylpropanoate is sourced from PubChem (CID 90111327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).