tert-butyl N-[(3S,4R)-1-imino-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamate

C14H26N2O4 — CID 146780831

IUPACtert-butyl N-[(3S,4R)-1-imino-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamate
SMILES[H]/N=C/C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C14H26N2O4/c1-9(19-13(2,3)4)11(10(17)8-15)16-12(18)20-14(5,6)7/h8-9,11,15H,1-7H3,(H,16,18)/b15-8+/t9-,11+/m1/s1
InChIKeyRTQFFJNVLMWXQM-YPPLULGKSA-N
MW286.37 g/mol
LogP2.30
Rot. Bonds5

About tert-butyl N-[(3S,4R)-1-imino-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamate

tert-butyl N-[(3S,4R)-1-imino-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamate (PubChem CID 146780831) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-1-imino-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-1-imino-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamate
PubChem CID146780831
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Nametert-butyl N-[(3S,4R)-1-imino-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamate
SMILES[H]/N=C/C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C14H26N2O4/c1-9(19-13(2,3)4)11(10(17)8-15)16-12(18)20-14(5,6)7/h8-9,11,15H,1-7H3,(H,16,18)/b15-8+/t9-,11+/m1/s1
InChIKeyRTQFFJNVLMWXQM-YPPLULGKSA-N
XLogP2.30
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 165453689
tert-butyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 173092430
tert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 139886086
(2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 175702835
tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate
CID 130405478
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139208969
3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 146584539
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
tert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride
CID 137320121
methyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate
CID 10613136

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-1-imino-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-1-imino-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamate (CID 146780831) is tert-butyl N-[(3S,4R)-1-imino-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-1-imino-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-1-imino-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamate is [H]/N=C/C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4R)-1-imino-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamate?
The InChIKey is RTQFFJNVLMWXQM-YPPLULGKSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-9(19-13(2,3)4)11(10(17)8-15)16-12(18)20-14(5,6)7/h8-9,11,15H,1-7H3,(H,16,18)/b15-8+/t9-,11+/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R)-1-imino-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamate?
tert-butyl N-[(3S,4R)-1-imino-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamate has a molecular weight of 286.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-1-imino-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 146780831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).