tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate

C14H23N3O5 — CID 166105961

IUPACtert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CCC(NC(=O)CNC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O5/c1-9(18)16-8-12(20)17-11(6-5-10(19)7-15)13(21)22-14(2,3)4/h7,11,15H,5-6,8H2,1-4H3,(H,16,18)(H,17,20)/b15-7+
InChIKeyKISIUICAWYWRLA-VIZOYTHASA-N
MW313.35 g/mol
LogP-0.05
Rot. Bonds8

About tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate

tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate (PubChem CID 166105961) has the molecular formula C14H23N3O5 and a molecular weight of 313.35 g/mol. Its IUPAC name is tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
PubChem CID166105961
Molecular FormulaC14H23N3O5
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Nametert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CCC(NC(=O)CNC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O5/c1-9(18)16-8-12(20)17-11(6-5-10(19)7-15)13(21)22-14(2,3)4/h7,11,15H,5-6,8H2,1-4H3,(H,16,18)(H,17,20)/b15-7+
InChIKeyKISIUICAWYWRLA-VIZOYTHASA-N
XLogP-0.05
TPSA125.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105899
tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole
CID 166106059
tert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane
CID 166076209
tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate
CID 171550222
tert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene
CID 166106016
tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-4,4-dimethylpentanoyl]amino]-6-imino-5-oxohexanoate
CID 166105973
tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole
CID 166105944
tert-butyl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole
CID 166105936
CID 171550193
CID 171550193
1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166106077
5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate
CID 155064950
propan-2-yl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate
CID 166106081

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate?
The IUPAC name of tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate (CID 166105961) is tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate.
What is the SMILES notation for tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate?
The canonical SMILES for tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate is [H]/N=C/C(=O)CCC(NC(=O)CNC(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate?
The InChIKey is KISIUICAWYWRLA-VIZOYTHASA-N. The full InChI is InChI=1S/C14H23N3O5/c1-9(18)16-8-12(20)17-11(6-5-10(19)7-15)13(21)22-14(2,3)4/h7,11,15H,5-6,8H2,1-4H3,(H,16,18)(H,17,20)/b15-7+.
What are the key properties of tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate?
tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate has a molecular weight of 313.35 g/mol, XLogP of -0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate is sourced from PubChem (CID 166105961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).