tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate

C16H23N3O4 — CID 123620758

IUPACtert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C16H23N3O4/c1-5-11(19-15(22)23-16(2,3)4)14(21)18-12-9-7-6-8-10(12)13(17)20/h6-9,11H,5H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)
InChIKeyOARKUDILKKBWRB-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.03
Rot. Bonds5

About tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate (PubChem CID 123620758) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate
PubChem CID123620758
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nametert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C16H23N3O4/c1-5-11(19-15(22)23-16(2,3)4)14(21)18-12-9-7-6-8-10(12)13(17)20/h6-9,11H,5H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)
InChIKeyOARKUDILKKBWRB-UHFFFAOYSA-N
XLogP2.03
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123748568
tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate
CID 142482231
tert-butyl N-[2-[(2-carbamoylphenyl)carbamoylamino]ethyl]carbamate
CID 108864505
tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate
CID 162387350
2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123934572
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 10552473
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid
CID 130431957
tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate
CID 139414140
(2S)-3-(2-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762267
tert-butyl N-[(3S)-1-(2-acetylanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 167063153
ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate
CID 110428354
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
CID 67042611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate (CID 123620758) is tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate is CCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1C(N)=O.
What is the InChIKey of tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate?
The InChIKey is OARKUDILKKBWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-5-11(19-15(22)23-16(2,3)4)14(21)18-12-9-7-6-8-10(12)13(17)20/h6-9,11H,5H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22).
What are the key properties of tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate has a molecular weight of 321.38 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123620758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).