tert-butyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate

C17H26N3O3P — CID 174680890

IUPACtert-butyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate
SMILESCc1cc(C)c(C(=O)C(P)(N=C(N)N)C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C17H26N3O3P/c1-9-7-10(2)12(11(3)8-9)13(21)17(24,20-15(18)19)14(22)23-16(4,5)6/h7-8H,24H2,1-6H3,(H4,18,19,20)
InChIKeyCXGNVGCXGQVGFO-UHFFFAOYSA-N
MW351.39 g/mol
LogP1.98
Rot. Bonds4

About tert-butyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate

tert-butyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate (PubChem CID 174680890) has the molecular formula C17H26N3O3P and a molecular weight of 351.39 g/mol. Its IUPAC name is tert-butyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate
PubChem CID174680890
Molecular FormulaC17H26N3O3P
Molecular Weight351.39 g/mol
Exact Mass351.17
IUPAC Nametert-butyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate
SMILESCc1cc(C)c(C(=O)C(P)(N=C(N)N)C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C17H26N3O3P/c1-9-7-10(2)12(11(3)8-9)13(21)17(24,20-15(18)19)14(22)23-16(4,5)6/h7-8H,24H2,1-6H3,(H4,18,19,20)
InChIKeyCXGNVGCXGQVGFO-UHFFFAOYSA-N
XLogP1.98
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate
CID 174682632
1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one
CID 21060132
tert-butyl 2-amino-4-oxo-4-(2,4,6-trimethylphenyl)butanoate
CID 83224637
3-amino-1-(2-methoxy-4,6-dimethylphenyl)-2,2,3-trimethylbutan-1-one
CID 106681729
[(2-methylpropan-2-yl)oxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 125497314
tert-butyl N-[(2,4,6-trimethylphenyl)sulfinylmethoxy]carbamate
CID 177153487
tert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate
CID 116687390
methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate
CID 12696875
2-hydroperoxy-2-methyl-1-(2,4,6-trimethylphenyl)pentane-1,3-dione
CID 10849217
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 158574727
tert-butyl 2,3-diamino-5-methylbenzoate
CID 81443568

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate?
The IUPAC name of tert-butyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate (CID 174680890) is tert-butyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate.
What is the SMILES notation for tert-butyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate?
The canonical SMILES for tert-butyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate is Cc1cc(C)c(C(=O)C(P)(N=C(N)N)C(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate?
The InChIKey is CXGNVGCXGQVGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N3O3P/c1-9-7-10(2)12(11(3)8-9)13(21)17(24,20-15(18)19)14(22)23-16(4,5)6/h7-8H,24H2,1-6H3,(H4,18,19,20).
What are the key properties of tert-butyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate?
tert-butyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate has a molecular weight of 351.39 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate is sourced from PubChem (CID 174680890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).