tert-butyl 2-[[(E)-1-[2-(1-formamidoethyl)pentanoylamino]pent-2-en-2-yl]amino]-2-phenylacetate

C25H39N3O4 — CID 142091261

IUPACtert-butyl 2-[[(E)-1-[2-(1-formamidoethyl)pentanoylamino]pent-2-en-2-yl]amino]-2-phenylacetate
SMILESCC/C=C(\CNC(=O)C(CCC)C(C)NC=O)NC(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C25H39N3O4/c1-7-12-20(16-26-23(30)21(13-8-2)18(3)27-17-29)28-22(19-14-10-9-11-15-19)24(31)32-25(4,5)6/h9-12,14-15,17-18,21-22,28H,7-8,13,16H2,1-6H3,(H,26,30)(H,27,29)/b20-12+
InChIKeyNSLMWOSEGGTDDG-UDWIEESQSA-N
MW445.60 g/mol
LogP3.62
Rot. Bonds13

About tert-butyl 2-[[(E)-1-[2-(1-formamidoethyl)pentanoylamino]pent-2-en-2-yl]amino]-2-phenylacetate

tert-butyl 2-[[(E)-1-[2-(1-formamidoethyl)pentanoylamino]pent-2-en-2-yl]amino]-2-phenylacetate (PubChem CID 142091261) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is tert-butyl 2-[[(E)-1-[2-(1-formamidoethyl)pentanoylamino]pent-2-en-2-yl]amino]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl 2-[[(E)-1-[2-(1-formamidoethyl)pentanoylamino]pent-2-en-2-yl]amino]-2-phenylacetate
PubChem CID142091261
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Nametert-butyl 2-[[(E)-1-[2-(1-formamidoethyl)pentanoylamino]pent-2-en-2-yl]amino]-2-phenylacetate
SMILESCC/C=C(\CNC(=O)C(CCC)C(C)NC=O)NC(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C25H39N3O4/c1-7-12-20(16-26-23(30)21(13-8-2)18(3)27-17-29)28-22(19-14-10-9-11-15-19)24(31)32-25(4,5)6/h9-12,14-15,17-18,21-22,28H,7-8,13,16H2,1-6H3,(H,26,30)(H,27,29)/b20-12+
InChIKeyNSLMWOSEGGTDDG-UDWIEESQSA-N
XLogP3.62
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[(E)-1-[2-(1-formamidoethyl)pentanoylamino]pent-2-en-2-yl]amino]-2-phenylacetate with MolForge

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Related Compounds

tert-butyl (2S)-2-(ethylcarbamoylamino)-2-phenylacetate
CID 115539468
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CID 70838359
tert-butyl 2-[[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]acetyl]amino]-2-phenylacetate
CID 20752683
tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate
CID 115539441
tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate
CID 80997776
tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate
CID 140999655
tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate
CID 142643331
tert-butyl (2R)-2-(ethylsulfonylamino)-2-phenylacetate
CID 81005292
tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)amino]-2-phenylacetate
CID 122135691
2-[[2-[(3-amino-2-propylheptanoyl)amino]acetyl]amino]-2-phenylacetic acid
CID 142090596
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
tert-butyl 2-[[(2R)-2-amino-2-phenylacetyl]amino]acetate
CID 67006160

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(E)-1-[2-(1-formamidoethyl)pentanoylamino]pent-2-en-2-yl]amino]-2-phenylacetate?
The IUPAC name of tert-butyl 2-[[(E)-1-[2-(1-formamidoethyl)pentanoylamino]pent-2-en-2-yl]amino]-2-phenylacetate (CID 142091261) is tert-butyl 2-[[(E)-1-[2-(1-formamidoethyl)pentanoylamino]pent-2-en-2-yl]amino]-2-phenylacetate.
What is the SMILES notation for tert-butyl 2-[[(E)-1-[2-(1-formamidoethyl)pentanoylamino]pent-2-en-2-yl]amino]-2-phenylacetate?
The canonical SMILES for tert-butyl 2-[[(E)-1-[2-(1-formamidoethyl)pentanoylamino]pent-2-en-2-yl]amino]-2-phenylacetate is CC/C=C(\CNC(=O)C(CCC)C(C)NC=O)NC(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 2-[[(E)-1-[2-(1-formamidoethyl)pentanoylamino]pent-2-en-2-yl]amino]-2-phenylacetate?
The InChIKey is NSLMWOSEGGTDDG-UDWIEESQSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-7-12-20(16-26-23(30)21(13-8-2)18(3)27-17-29)28-22(19-14-10-9-11-15-19)24(31)32-25(4,5)6/h9-12,14-15,17-18,21-22,28H,7-8,13,16H2,1-6H3,(H,26,30)(H,27,29)/b20-12+.
What are the key properties of tert-butyl 2-[[(E)-1-[2-(1-formamidoethyl)pentanoylamino]pent-2-en-2-yl]amino]-2-phenylacetate?
tert-butyl 2-[[(E)-1-[2-(1-formamidoethyl)pentanoylamino]pent-2-en-2-yl]amino]-2-phenylacetate has a molecular weight of 445.60 g/mol, XLogP of 3.62, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(E)-1-[2-(1-formamidoethyl)pentanoylamino]pent-2-en-2-yl]amino]-2-phenylacetate is sourced from PubChem (CID 142091261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).