tert-butyl 2-[[3-ethoxy-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoyl]amino]-4-methylpentanoate

C25H39NO5 — CID 13178370

IUPACtert-butyl 2-[[3-ethoxy-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)C(Cc1ccc(C(C)C)cc1)C(=O)NC(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H39NO5/c1-9-30-23(28)20(15-18-10-12-19(13-11-18)17(4)5)22(27)26-21(14-16(2)3)24(29)31-25(6,7)8/h10-13,16-17,20-21H,9,14-15H2,1-8H3,(H,26,27)
InChIKeyWEPWCDVCKIEKLP-UHFFFAOYSA-N
MW433.59 g/mol
LogP4.40
Rot. Bonds10

About tert-butyl 2-[[3-ethoxy-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoyl]amino]-4-methylpentanoate

tert-butyl 2-[[3-ethoxy-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoyl]amino]-4-methylpentanoate (PubChem CID 13178370) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is tert-butyl 2-[[3-ethoxy-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-ethoxy-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoyl]amino]-4-methylpentanoate
PubChem CID13178370
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Nametert-butyl 2-[[3-ethoxy-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)C(Cc1ccc(C(C)C)cc1)C(=O)NC(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H39NO5/c1-9-30-23(28)20(15-18-10-12-19(13-11-18)17(4)5)22(27)26-21(14-16(2)3)24(29)31-25(6,7)8/h10-13,16-17,20-21H,9,14-15H2,1-8H3,(H,26,27)
InChIKeyWEPWCDVCKIEKLP-UHFFFAOYSA-N
XLogP4.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate
CID 177486996
ethyl 2-benzyl-3-[[(1S)-2-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]amino]-3-oxopropanoate
CID 10578350
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879
tert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate
CID 158441140
tert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate
CID 56633865
ethyl 2-[[1-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 117069150
ethyl (2S)-2-[[(2R)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 124527339
ethyl (2S)-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 131719396
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
tert-butyl (2R)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57119633
tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 175800813

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-ethoxy-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoyl]amino]-4-methylpentanoate?
The IUPAC name of tert-butyl 2-[[3-ethoxy-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoyl]amino]-4-methylpentanoate (CID 13178370) is tert-butyl 2-[[3-ethoxy-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-[[3-ethoxy-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoyl]amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-[[3-ethoxy-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoyl]amino]-4-methylpentanoate is CCOC(=O)C(Cc1ccc(C(C)C)cc1)C(=O)NC(CC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-ethoxy-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoyl]amino]-4-methylpentanoate?
The InChIKey is WEPWCDVCKIEKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO5/c1-9-30-23(28)20(15-18-10-12-19(13-11-18)17(4)5)22(27)26-21(14-16(2)3)24(29)31-25(6,7)8/h10-13,16-17,20-21H,9,14-15H2,1-8H3,(H,26,27).
What are the key properties of tert-butyl 2-[[3-ethoxy-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoyl]amino]-4-methylpentanoate?
tert-butyl 2-[[3-ethoxy-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoyl]amino]-4-methylpentanoate has a molecular weight of 433.59 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-ethoxy-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 13178370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).