tert-butyl N-[1-amino-4-[(E)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-1-oxobutan-2-yl]carbamate

C15H29N5O6 — CID 167996675

IUPACtert-butyl N-[1-amino-4-[(E)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N/C(N)=N/OCCC(NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C15H29N5O6/c1-14(2,3)25-12(22)18-9(10(16)21)7-8-24-20-11(17)19-13(23)26-15(4,5)6/h9H,7-8H2,1-6H3,(H2,16,21)(H,18,22)(H3,17,19,20,23)
InChIKeyUSNCFBSRUSQHQU-UHFFFAOYSA-N
MW375.43 g/mol
LogP0.53
Rot. Bonds6

About tert-butyl N-[1-amino-4-[(E)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-amino-4-[(E)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-1-oxobutan-2-yl]carbamate (PubChem CID 167996675) has the molecular formula C15H29N5O6 and a molecular weight of 375.43 g/mol. Its IUPAC name is tert-butyl N-[1-amino-4-[(E)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-amino-4-[(E)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-1-oxobutan-2-yl]carbamate
PubChem CID167996675
Molecular FormulaC15H29N5O6
Molecular Weight375.43 g/mol
Exact Mass375.21
IUPAC Nametert-butyl N-[1-amino-4-[(E)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N/C(N)=N/OCCC(NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C15H29N5O6/c1-14(2,3)25-12(22)18-9(10(16)21)7-8-24-20-11(17)19-13(23)26-15(4,5)6/h9H,7-8H2,1-6H3,(H2,16,21)(H,18,22)(H3,17,19,20,23)
InChIKeyUSNCFBSRUSQHQU-UHFFFAOYSA-N
XLogP0.53
TPSA167.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-[(Z)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137290050
(2S)-4-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 154779889
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
tert-butyl N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 59111391
(3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 7018765
tert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane
CID 145013011
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
tert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate
CID 123753179
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 59033722

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-amino-4-[(E)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-amino-4-[(E)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-1-oxobutan-2-yl]carbamate (CID 167996675) is tert-butyl N-[1-amino-4-[(E)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-amino-4-[(E)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-amino-4-[(E)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N/C(N)=N/OCCC(NC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[1-amino-4-[(E)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-1-oxobutan-2-yl]carbamate?
The InChIKey is USNCFBSRUSQHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O6/c1-14(2,3)25-12(22)18-9(10(16)21)7-8-24-20-11(17)19-13(23)26-15(4,5)6/h9H,7-8H2,1-6H3,(H2,16,21)(H,18,22)(H3,17,19,20,23).
What are the key properties of tert-butyl N-[1-amino-4-[(E)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-amino-4-[(E)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-1-oxobutan-2-yl]carbamate has a molecular weight of 375.43 g/mol, XLogP of 0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-amino-4-[(E)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 167996675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).