ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-phenylacetyl]amino]propanoate

C24H32N4O7 — CID 18049866

IUPACethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-phenylacetyl]amino]propanoate
SMILESC#CN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccccc1
InChIInChI=1S/C24H32N4O7/c1-6-28(22(32)17(15-18(25)29)27-23(33)35-24(3,4)5)20(16-11-9-8-10-12-16)21(31)26-14-13-19(30)34-7-2/h1,8-12,17,20H,7,13-15H2,2-5H3,(H2,25,29)(H,26,31)(H,27,33)
InChIKeyJUSILBLGCOUDRK-UHFFFAOYSA-N
MW488.54 g/mol
LogP0.99
Rot. Bonds11

About ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-phenylacetyl]amino]propanoate

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-phenylacetyl]amino]propanoate (PubChem CID 18049866) has the molecular formula C24H32N4O7 and a molecular weight of 488.54 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-phenylacetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-phenylacetyl]amino]propanoate
PubChem CID18049866
Molecular FormulaC24H32N4O7
Molecular Weight488.54 g/mol
Exact Mass488.23
IUPAC Nameethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-phenylacetyl]amino]propanoate
SMILESC#CN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccccc1
InChIInChI=1S/C24H32N4O7/c1-6-28(22(32)17(15-18(25)29)27-23(33)35-24(3,4)5)20(16-11-9-8-10-12-16)21(31)26-14-13-19(30)34-7-2/h1,8-12,17,20H,7,13-15H2,2-5H3,(H2,25,29)(H,26,31)(H,27,33)
InChIKeyJUSILBLGCOUDRK-UHFFFAOYSA-N
XLogP0.99
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
CID 18050106
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
CID 18050031
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-phenylacetyl]amino]propanoate
CID 18050436
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-phenylacetyl]amino]propanoate
CID 18054141
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049854
ethyl 3-[[2-(4-ethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
CID 18032916
ethyl 3-[[2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18044226
ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate
CID 18213073
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049863
ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate
CID 18055686
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050024
ethyl 3-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18038526

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-phenylacetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-phenylacetyl]amino]propanoate (CID 18049866) is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-phenylacetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-phenylacetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-phenylacetyl]amino]propanoate is C#CN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-phenylacetyl]amino]propanoate?
The InChIKey is JUSILBLGCOUDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O7/c1-6-28(22(32)17(15-18(25)29)27-23(33)35-24(3,4)5)20(16-11-9-8-10-12-16)21(31)26-14-13-19(30)34-7-2/h1,8-12,17,20H,7,13-15H2,2-5H3,(H2,25,29)(H,26,31)(H,27,33).
What are the key properties of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-phenylacetyl]amino]propanoate?
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-phenylacetyl]amino]propanoate has a molecular weight of 488.54 g/mol, XLogP of 0.99, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-phenylacetyl]amino]propanoate is sourced from PubChem (CID 18049866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).