ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetate

C21H30N2O5S — CID 58124877

IUPACethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(CCN(CC#Cc1cccs1)C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H30N2O5S/c1-7-27-19(25)18(24)23(16(2)3)14-13-22(20(26)28-21(4,5)6)12-8-10-17-11-9-15-29-17/h9,11,15-16H,7,12-14H2,1-6H3
InChIKeyQFGKDTPWWLIONX-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.14
Rot. Bonds6

About ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetate

ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetate (PubChem CID 58124877) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetate
PubChem CID58124877
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Nameethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(CCN(CC#Cc1cccs1)C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H30N2O5S/c1-7-27-19(25)18(24)23(16(2)3)14-13-22(20(26)28-21(4,5)6)12-8-10-17-11-9-15-29-17/h9,11,15-16H,7,12-14H2,1-6H3
InChIKeyQFGKDTPWWLIONX-UHFFFAOYSA-N
XLogP3.14
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetate (CID 58124877) is ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetate is CCOC(=O)C(=O)N(CCN(CC#Cc1cccs1)C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetate?
The InChIKey is QFGKDTPWWLIONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-7-27-19(25)18(24)23(16(2)3)14-13-22(20(26)28-21(4,5)6)12-8-10-17-11-9-15-29-17/h9,11,15-16H,7,12-14H2,1-6H3.
What are the key properties of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetate?
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetate has a molecular weight of 422.55 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetate is sourced from PubChem (CID 58124877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).