tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate

C21H26N4O4 — CID 91607496

IUPACtert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(C(N)=NO)cc1
InChIInChI=1S/C21H26N4O4/c1-21(2,3)29-20(27)24-17(13-14-7-5-4-6-8-14)19(26)23-16-11-9-15(10-12-16)18(22)25-28/h4-12,17,28H,13H2,1-3H3,(H2,22,25)(H,23,26)(H,24,27)
InChIKeyHHCQXWZOVFVKTG-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.86
Rot. Bonds6

About tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 91607496) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID91607496
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nametert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(C(N)=NO)cc1
InChIInChI=1S/C21H26N4O4/c1-21(2,3)29-20(27)24-17(13-14-7-5-4-6-8-14)19(26)23-16-11-9-15(10-12-16)18(22)25-28/h4-12,17,28H,13H2,1-3H3,(H2,22,25)(H,23,26)(H,24,27)
InChIKeyHHCQXWZOVFVKTG-UHFFFAOYSA-N
XLogP2.86
TPSA126.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.86
H-Bond Donors ≤ 54
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
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dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 10742445
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
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tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
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tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[(2R)-1-[[(2S)-1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10528401
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
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tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102407295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 91607496) is tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(C(N)=NO)cc1.
What is the InChIKey of tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is HHCQXWZOVFVKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-21(2,3)29-20(27)24-17(13-14-7-5-4-6-8-14)19(26)23-16-11-9-15(10-12-16)18(22)25-28/h4-12,17,28H,13H2,1-3H3,(H2,22,25)(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 398.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 91607496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).