diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate

C17H24N2O5 — CID 14986741

IUPACdiethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(N)c(C)c1)C(=O)OCC
InChIInChI=1S/C17H24N2O5/c1-4-23-15(20)9-8-14(17(22)24-5-2)19-16(21)12-6-7-13(18)11(3)10-12/h6-7,10,14H,4-5,8-9,18H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyNNTCCZASOCJEBD-AWEZNQCLSA-N
MW336.39 g/mol
LogP1.58
Rot. Bonds8

About diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate

diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate (PubChem CID 14986741) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
PubChem CID14986741
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namediethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(N)c(C)c1)C(=O)OCC
InChIInChI=1S/C17H24N2O5/c1-4-23-15(20)9-8-14(17(22)24-5-2)19-16(21)12-6-7-13(18)11(3)10-12/h6-7,10,14H,4-5,8-9,18H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyNNTCCZASOCJEBD-AWEZNQCLSA-N
XLogP1.58
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2R)-2-[(4-amino-3-methoxybenzoyl)amino]pentanedioate
CID 67926864
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
CID 123619721
dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate
CID 10591918
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate
CID 102088016
diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
CID 171379925
diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622
diethyl (2S)-2-[(5-aminothiophene-2-carbonyl)amino]pentanedioate
CID 10087888
diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
CID 12919868

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate (CID 14986741) is diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(N)c(C)c1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate?
The InChIKey is NNTCCZASOCJEBD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-4-23-15(20)9-8-14(17(22)24-5-2)19-16(21)12-6-7-13(18)11(3)10-12/h6-7,10,14H,4-5,8-9,18H2,1-3H3,(H,19,21)/t14-/m0/s1.
What are the key properties of diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate?
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate has a molecular weight of 336.39 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate is sourced from PubChem (CID 14986741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).