[4-[(diaminomethylideneamino)methyl]phenyl] (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C18H28N4O4 — CID 102069305

IUPAC[4-[(diaminomethylideneamino)methyl]phenyl] (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC[C@](C)(NC(=O)OC(C)(C)C)C(=O)Oc1ccc(CN=C(N)N)cc1
InChIInChI=1S/C18H28N4O4/c1-6-18(5,22-16(24)26-17(2,3)4)14(23)25-13-9-7-12(8-10-13)11-21-15(19)20/h7-10H,6,11H2,1-5H3,(H,22,24)(H4,19,20,21)/t18-/m0/s1
InChIKeyCKPUMGYOQRYTGQ-SFHVURJKSA-N
MW364.45 g/mol
LogP2.06
Rot. Bonds6

About [4-[(diaminomethylideneamino)methyl]phenyl] (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[4-[(diaminomethylideneamino)methyl]phenyl] (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 102069305) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is [4-[(diaminomethylideneamino)methyl]phenyl] (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[4-[(diaminomethylideneamino)methyl]phenyl] (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID102069305
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Name[4-[(diaminomethylideneamino)methyl]phenyl] (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC[C@](C)(NC(=O)OC(C)(C)C)C(=O)Oc1ccc(CN=C(N)N)cc1
InChIInChI=1S/C18H28N4O4/c1-6-18(5,22-16(24)26-17(2,3)4)14(23)25-13-9-7-12(8-10-13)11-21-15(19)20/h7-10H,6,11H2,1-5H3,(H,22,24)(H4,19,20,21)/t18-/m0/s1
InChIKeyCKPUMGYOQRYTGQ-SFHVURJKSA-N
XLogP2.06
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-methyl-1-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
CID 111757784
(4-hydroxyphenyl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90910009
tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647377
3-(4-hydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22630288
tert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111498068
tert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111773779
methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate
CID 66622428
tert-butyl N-[1-[[amino-(4-ethylanilino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111757740
methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate
CID 111337632
[4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 102241841
tert-butyl N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111872665
2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 139746208

Frequently Asked Questions

What is the IUPAC name of [4-[(diaminomethylideneamino)methyl]phenyl] (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [4-[(diaminomethylideneamino)methyl]phenyl] (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 102069305) is [4-[(diaminomethylideneamino)methyl]phenyl] (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [4-[(diaminomethylideneamino)methyl]phenyl] (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [4-[(diaminomethylideneamino)methyl]phenyl] (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)Oc1ccc(CN=C(N)N)cc1.
What is the InChIKey of [4-[(diaminomethylideneamino)methyl]phenyl] (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is CKPUMGYOQRYTGQ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-6-18(5,22-16(24)26-17(2,3)4)14(23)25-13-9-7-12(8-10-13)11-21-15(19)20/h7-10H,6,11H2,1-5H3,(H,22,24)(H4,19,20,21)/t18-/m0/s1.
What are the key properties of [4-[(diaminomethylideneamino)methyl]phenyl] (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[4-[(diaminomethylideneamino)methyl]phenyl] (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 364.45 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(diaminomethylideneamino)methyl]phenyl] (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 102069305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).