tert-butyl N-[2-(5-bromo-2-carbamoyl-4-phosphanylanilino)-2-oxoethyl]carbamate

C14H19BrN3O4P — CID 178029170

IUPACtert-butyl N-[2-(5-bromo-2-carbamoyl-4-phosphanylanilino)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cc(Br)c(P)cc1C(N)=O
InChIInChI=1S/C14H19BrN3O4P/c1-14(2,3)22-13(21)17-6-11(19)18-9-5-8(15)10(23)4-7(9)12(16)20/h4-5H,6,23H2,1-3H3,(H2,16,20)(H,17,21)(H,18,19)
InChIKeyXUBVTURFOLHXPO-UHFFFAOYSA-N
MW404.20 g/mol
LogP1.51
Rot. Bonds4

About tert-butyl N-[2-(5-bromo-2-carbamoyl-4-phosphanylanilino)-2-oxoethyl]carbamate

tert-butyl N-[2-(5-bromo-2-carbamoyl-4-phosphanylanilino)-2-oxoethyl]carbamate (PubChem CID 178029170) has the molecular formula C14H19BrN3O4P and a molecular weight of 404.20 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-2-carbamoyl-4-phosphanylanilino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-2-carbamoyl-4-phosphanylanilino)-2-oxoethyl]carbamate
PubChem CID178029170
Molecular FormulaC14H19BrN3O4P
Molecular Weight404.20 g/mol
Exact Mass403.03
IUPAC Nametert-butyl N-[2-(5-bromo-2-carbamoyl-4-phosphanylanilino)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cc(Br)c(P)cc1C(N)=O
InChIInChI=1S/C14H19BrN3O4P/c1-14(2,3)22-13(21)17-6-11(19)18-9-5-8(15)10(23)4-7(9)12(16)20/h4-5H,6,23H2,1-3H3,(H2,16,20)(H,17,21)(H,18,19)
InChIKeyXUBVTURFOLHXPO-UHFFFAOYSA-N
XLogP1.51
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]carbamate
CID 47451260
5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane
CID 142482224
tert-butyl N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]carbamate
CID 10837460
tert-butyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 25239151
tert-butyl N-[2-(2,3-dimethylanilino)-2-oxoethyl]carbamate
CID 23200830
tert-butyl N-[2-[2-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]carbamate
CID 108917414
4-bromo-2-[(2-cyclopropylacetyl)amino]-5-fluorobenzamide;tert-butyl carbamate
CID 178029798
tert-butyl N-[2-(2-fluoro-4-hydroxyanilino)-2-oxoethyl]carbamate
CID 165341337
tert-butyl N-[2-[2-[(3-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917313
tert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate
CID 60596349
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 11821341
tert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 11161731

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromo-2-carbamoyl-4-phosphanylanilino)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-bromo-2-carbamoyl-4-phosphanylanilino)-2-oxoethyl]carbamate (CID 178029170) is tert-butyl N-[2-(5-bromo-2-carbamoyl-4-phosphanylanilino)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromo-2-carbamoyl-4-phosphanylanilino)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromo-2-carbamoyl-4-phosphanylanilino)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1cc(Br)c(P)cc1C(N)=O.
What is the InChIKey of tert-butyl N-[2-(5-bromo-2-carbamoyl-4-phosphanylanilino)-2-oxoethyl]carbamate?
The InChIKey is XUBVTURFOLHXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN3O4P/c1-14(2,3)22-13(21)17-6-11(19)18-9-5-8(15)10(23)4-7(9)12(16)20/h4-5H,6,23H2,1-3H3,(H2,16,20)(H,17,21)(H,18,19).
What are the key properties of tert-butyl N-[2-(5-bromo-2-carbamoyl-4-phosphanylanilino)-2-oxoethyl]carbamate?
tert-butyl N-[2-(5-bromo-2-carbamoyl-4-phosphanylanilino)-2-oxoethyl]carbamate has a molecular weight of 404.20 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-bromo-2-carbamoyl-4-phosphanylanilino)-2-oxoethyl]carbamate is sourced from PubChem (CID 178029170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).