ditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate

C22H31NO5 — CID 129077492

IUPACditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate
SMILESC=C(NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1ccc(C(C)=O)cc1
InChIInChI=1S/C22H31NO5/c1-14(16-9-11-17(12-10-16)15(2)24)23-18(20(26)28-22(6,7)8)13-19(25)27-21(3,4)5/h9-12,18,23H,1,13H2,2-8H3
InChIKeyHVSBRCUVEQTEBR-UHFFFAOYSA-N
MW389.49 g/mol
LogP3.89
Rot. Bonds7

About ditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate

ditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate (PubChem CID 129077492) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is ditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate
PubChem CID129077492
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Nameditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate
SMILESC=C(NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1ccc(C(C)=O)cc1
InChIInChI=1S/C22H31NO5/c1-14(16-9-11-17(12-10-16)15(2)24)23-18(20(26)28-22(6,7)8)13-19(25)27-21(3,4)5/h9-12,18,23H,1,13H2,2-8H3
InChIKeyHVSBRCUVEQTEBR-UHFFFAOYSA-N
XLogP3.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate
CID 6736185
ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate
CID 86629018
tert-butyl 4-(5-acetyl-2-aminoanilino)-3-methyl-4-oxobutanoate
CID 58047471
ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate
CID 90111474
ditert-butyl 2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate
CID 155093722
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate
CID 46845578
tert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 131720161

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate?
The IUPAC name of ditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate (CID 129077492) is ditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate.
What is the SMILES notation for ditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate?
The canonical SMILES for ditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate is C=C(NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1ccc(C(C)=O)cc1.
What is the InChIKey of ditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate?
The InChIKey is HVSBRCUVEQTEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5/c1-14(16-9-11-17(12-10-16)15(2)24)23-18(20(26)28-22(6,7)8)13-19(25)27-21(3,4)5/h9-12,18,23H,1,13H2,2-8H3.
What are the key properties of ditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate?
ditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate has a molecular weight of 389.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate is sourced from PubChem (CID 129077492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).