diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate

C17H24N2O5 — CID 70540033

IUPACdiethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccccc1NC)C(=O)OCC
InChIInChI=1S/C17H24N2O5/c1-4-23-15(20)11-10-14(17(22)24-5-2)19-16(21)12-8-6-7-9-13(12)18-3/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyOBOHIWSCSNHNCI-AWEZNQCLSA-N
MW336.39 g/mol
LogP1.73
Rot. Bonds9

About diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate

diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate (PubChem CID 70540033) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate
PubChem CID70540033
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namediethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccccc1NC)C(=O)OCC
InChIInChI=1S/C17H24N2O5/c1-4-23-15(20)11-10-14(17(22)24-5-2)19-16(21)12-8-6-7-9-13(12)18-3/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyOBOHIWSCSNHNCI-AWEZNQCLSA-N
XLogP1.73
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2-[[5-(methylamino)thiophene-2-carbonyl]amino]pentanedioate
CID 14842194
(2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid
CID 107039298
diethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate
CID 3576006
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
diethyl (2S)-2-[(5-aminothiophene-2-carbonyl)amino]pentanedioate
CID 10087888
diethyl 2-anilinopentanedioate
CID 138963632
diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate
CID 45355295
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate
CID 75164214
ethyl (2S)-2-[(2-benzamidobenzoyl)amino]butanoate
CID 2177719
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
ethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate
CID 102560844

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate (CID 70540033) is diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccccc1NC)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate?
The InChIKey is OBOHIWSCSNHNCI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-4-23-15(20)11-10-14(17(22)24-5-2)19-16(21)12-8-6-7-9-13(12)18-3/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,19,21)/t14-/m0/s1.
What are the key properties of diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate?
diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate has a molecular weight of 336.39 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate is sourced from PubChem (CID 70540033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).