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

C13H21N3O5 — CID 166105899

IUPACtert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CCC(NC(=O)CNC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O5/c1-13(2,3)21-12(20)10(5-4-9(18)6-14)16-11(19)7-15-8-17/h6,8,10,14H,4-5,7H2,1-3H3,(H,15,17)(H,16,19)/b14-6+
InChIKeyGFRUTYWDNFSWNO-MKMNVTDBSA-N
MW299.33 g/mol
LogP-0.44
Rot. Bonds9

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

tert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate (PubChem CID 166105899) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is tert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate
PubChem CID166105899
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Nametert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CCC(NC(=O)CNC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O5/c1-13(2,3)21-12(20)10(5-4-9(18)6-14)16-11(19)7-15-8-17/h6,8,10,14H,4-5,7H2,1-3H3,(H,15,17)(H,16,19)/b14-6+
InChIKeyGFRUTYWDNFSWNO-MKMNVTDBSA-N
XLogP-0.44
TPSA125.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105961
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-[[2-(dimethylamino)acetyl]amino]-4,4-dimethylpentanoyl]amino]-6-imino-5-oxohexanoate
CID 166105973
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 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole
CID 166106059
tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate
CID 166105917
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
[2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium
CID 171550321
CID 171550193
CID 171550193
methyl 5-amino-2-[(2-formamidoacetyl)amino]-5-oxopentanoate
CID 177316004

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate?
The IUPAC name of tert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate (CID 166105899) is tert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate.
What is the SMILES notation for tert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate?
The canonical SMILES for tert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate is [H]/N=C/C(=O)CCC(NC(=O)CNC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate?
The InChIKey is GFRUTYWDNFSWNO-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-13(2,3)21-12(20)10(5-4-9(18)6-14)16-11(19)7-15-8-17/h6,8,10,14H,4-5,7H2,1-3H3,(H,15,17)(H,16,19)/b14-6+.
What are the key properties of tert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate?
tert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate has a molecular weight of 299.33 g/mol, XLogP of -0.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate is sourced from PubChem (CID 166105899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).