ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate

C22H34N2O5 — CID 67876922

IUPACditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
SMILESCCNc1ccc(C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H34N2O5/c1-8-23-16-11-9-15(10-12-16)19(26)24-17(20(27)29-22(5,6)7)13-14-18(25)28-21(2,3)4/h9-12,17,23H,8,13-14H2,1-7H3,(H,24,26)/t17-/m1/s1
InChIKeyIWCUOUFCSAKOPR-QGZVFWFLSA-N
MW406.52 g/mol
LogP3.68
Rot. Bonds8

About ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate

ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate (PubChem CID 67876922) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
PubChem CID67876922
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Nameditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
SMILESCCNc1ccc(C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H34N2O5/c1-8-23-16-11-9-15(10-12-16)19(26)24-17(20(27)29-22(5,6)7)13-14-18(25)28-21(2,3)4/h9-12,17,23H,8,13-14H2,1-7H3,(H,24,26)/t17-/m1/s1
InChIKeyIWCUOUFCSAKOPR-QGZVFWFLSA-N
XLogP3.68
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
ditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate
CID 10602544
ditert-butyl (2S)-2-[(6-phenylpyridine-3-carbonyl)amino]pentanedioate
CID 174543173
ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate
CID 174543150
ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 15616232
ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 15616234
ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate
CID 177395978
ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate
CID 88510150
ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate
CID 67676269
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate?
The IUPAC name of ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate (CID 67876922) is ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate is CCNc1ccc(C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate?
The InChIKey is IWCUOUFCSAKOPR-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-8-23-16-11-9-15(10-12-16)19(26)24-17(20(27)29-22(5,6)7)13-14-18(25)28-21(2,3)4/h9-12,17,23H,8,13-14H2,1-7H3,(H,24,26)/t17-/m1/s1.
What are the key properties of ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate?
ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate has a molecular weight of 406.52 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate is sourced from PubChem (CID 67876922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).