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

C19H26N2O5S — CID 58124878

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetic acid
SMILESCC(C)N(CCN(CC#Cc1cccs1)C(=O)OC(C)(C)C)C(=O)C(=O)O
InChIInChI=1S/C19H26N2O5S/c1-14(2)21(16(22)17(23)24)12-11-20(18(25)26-19(3,4)5)10-6-8-15-9-7-13-27-15/h7,9,13-14H,10-12H2,1-5H3,(H,23,24)
InChIKeyDEOQAJWDBNXFIN-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.66
Rot. Bonds5

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

2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetic acid (PubChem CID 58124878) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetic acid
PubChem CID58124878
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetic acid
SMILESCC(C)N(CCN(CC#Cc1cccs1)C(=O)OC(C)(C)C)C(=O)C(=O)O
InChIInChI=1S/C19H26N2O5S/c1-14(2)21(16(22)17(23)24)12-11-20(18(25)26-19(3,4)5)10-6-8-15-9-7-13-27-15/h7,9,13-14H,10-12H2,1-5H3,(H,23,24)
InChIKeyDEOQAJWDBNXFIN-UHFFFAOYSA-N
XLogP2.66
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetic acid (CID 58124878) is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetic acid is CC(C)N(CCN(CC#Cc1cccs1)C(=O)OC(C)(C)C)C(=O)C(=O)O.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetic acid?
The InChIKey is DEOQAJWDBNXFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-14(2)21(16(22)17(23)24)12-11-20(18(25)26-19(3,4)5)10-6-8-15-9-7-13-27-15/h7,9,13-14H,10-12H2,1-5H3,(H,23,24).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetic acid has a molecular weight of 394.49 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetic acid is sourced from PubChem (CID 58124878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).