tert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate

C16H23N3O5 — CID 142645746

IUPACtert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)NO)[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C16H23N3O5/c1-16(2,3)24-15(22)18-12(14(21)19-23)11(13(17)20)9-10-7-5-4-6-8-10/h4-8,11-12,23H,9H2,1-3H3,(H2,17,20)(H,18,22)(H,19,21)/t11-,12+/m1/s1
InChIKeyACROEOMYSCEUKW-NEPJUHHUSA-N
MW337.38 g/mol
LogP0.73
Rot. Bonds6

About tert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate (PubChem CID 142645746) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate
PubChem CID142645746
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Nametert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)NO)[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C16H23N3O5/c1-16(2,3)24-15(22)18-12(14(21)19-23)11(13(17)20)9-10-7-5-4-6-8-10/h4-8,11-12,23H,9H2,1-3H3,(H2,17,20)(H,18,22)(H,19,21)/t11-,12+/m1/s1
InChIKeyACROEOMYSCEUKW-NEPJUHHUSA-N
XLogP0.73
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
(2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 57081641
methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 102281432
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102407295
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
benzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 10575644
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate (CID 142645746) is tert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)NO)[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is ACROEOMYSCEUKW-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-16(2,3)24-15(22)18-12(14(21)19-23)11(13(17)20)9-10-7-5-4-6-8-10/h4-8,11-12,23H,9H2,1-3H3,(H2,17,20)(H,18,22)(H,19,21)/t11-,12+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 337.38 g/mol, XLogP of 0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 142645746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).