tert-butyl 3-acetyl-6-(diaminomethylideneamino)hexanoate

C13H25N3O3 — CID 159829836

IUPACtert-butyl 3-acetyl-6-(diaminomethylideneamino)hexanoate
SMILESCC(=O)C(CCCN=C(N)N)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O3/c1-9(17)10(6-5-7-16-12(14)15)8-11(18)19-13(2,3)4/h10H,5-8H2,1-4H3,(H4,14,15,16)
InChIKeyFCPWUGHLTHPEOL-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.98
Rot. Bonds7

About tert-butyl 3-acetyl-6-(diaminomethylideneamino)hexanoate

tert-butyl 3-acetyl-6-(diaminomethylideneamino)hexanoate (PubChem CID 159829836) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl 3-acetyl-6-(diaminomethylideneamino)hexanoate.

Molecular Properties

Compound Nametert-butyl 3-acetyl-6-(diaminomethylideneamino)hexanoate
PubChem CID159829836
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Nametert-butyl 3-acetyl-6-(diaminomethylideneamino)hexanoate
SMILESCC(=O)C(CCCN=C(N)N)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O3/c1-9(17)10(6-5-7-16-12(14)15)8-11(18)19-13(2,3)4/h10H,5-8H2,1-4H3,(H4,14,15,16)
InChIKeyFCPWUGHLTHPEOL-UHFFFAOYSA-N
XLogP0.98
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 7016373
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 66575041
2-[4-(methylaminomethyl)-5-oxohexyl]guanidine
CID 89062827
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175993925
tert-butyl (3R)-3-(methoxymethyl)-4-oxopentanoate
CID 162016837
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521
tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate
CID 159122046
dodecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate
CID 162209351
tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate
CID 15311263
(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CID 2729004
tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate
CID 91023061
(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 146381888

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetyl-6-(diaminomethylideneamino)hexanoate?
The IUPAC name of tert-butyl 3-acetyl-6-(diaminomethylideneamino)hexanoate (CID 159829836) is tert-butyl 3-acetyl-6-(diaminomethylideneamino)hexanoate.
What is the SMILES notation for tert-butyl 3-acetyl-6-(diaminomethylideneamino)hexanoate?
The canonical SMILES for tert-butyl 3-acetyl-6-(diaminomethylideneamino)hexanoate is CC(=O)C(CCCN=C(N)N)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-acetyl-6-(diaminomethylideneamino)hexanoate?
The InChIKey is FCPWUGHLTHPEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-9(17)10(6-5-7-16-12(14)15)8-11(18)19-13(2,3)4/h10H,5-8H2,1-4H3,(H4,14,15,16).
What are the key properties of tert-butyl 3-acetyl-6-(diaminomethylideneamino)hexanoate?
tert-butyl 3-acetyl-6-(diaminomethylideneamino)hexanoate has a molecular weight of 271.36 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyl-6-(diaminomethylideneamino)hexanoate is sourced from PubChem (CID 159829836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).