tert-butyl N-[[[bromo-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-phenylmethoxyphosphoryl]methyl]carbamate

C19H30BrN2O6P — CID 67707242

IUPACtert-butyl N-[[[bromo-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-phenylmethoxyphosphoryl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCP(=O)(OCc1ccccc1)C(Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30BrN2O6P/c1-18(2,3)27-16(23)21-13-29(25,26-12-14-10-8-7-9-11-14)15(20)22-17(24)28-19(4,5)6/h7-11,15H,12-13H2,1-6H3,(H,21,23)(H,22,24)
InChIKeyKTOPQHZIYCJNPQ-UHFFFAOYSA-N
MW493.34 g/mol
LogP5.17
Rot. Bonds7

About tert-butyl N-[[[bromo-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-phenylmethoxyphosphoryl]methyl]carbamate

tert-butyl N-[[[bromo-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-phenylmethoxyphosphoryl]methyl]carbamate (PubChem CID 67707242) has the molecular formula C19H30BrN2O6P and a molecular weight of 493.34 g/mol. Its IUPAC name is tert-butyl N-[[[bromo-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-phenylmethoxyphosphoryl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[[bromo-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-phenylmethoxyphosphoryl]methyl]carbamate
PubChem CID67707242
Molecular FormulaC19H30BrN2O6P
Molecular Weight493.34 g/mol
Exact Mass492.10
IUPAC Nametert-butyl N-[[[bromo-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-phenylmethoxyphosphoryl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCP(=O)(OCc1ccccc1)C(Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30BrN2O6P/c1-18(2,3)27-16(23)21-13-29(25,26-12-14-10-8-7-9-11-14)15(20)22-17(24)28-19(4,5)6/h7-11,15H,12-13H2,1-6H3,(H,21,23)(H,22,24)
InChIKeyKTOPQHZIYCJNPQ-UHFFFAOYSA-N
XLogP5.17
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.34
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl N-[[[bromo-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-phenylmethoxyphosphoryl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate
CID 11004728
tert-butyl N-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-fluoro-3-methylbutyl]carbamate
CID 118424356
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;zinc
CID 59740969
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[[bromo-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-phenylmethoxyphosphoryl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[[bromo-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-phenylmethoxyphosphoryl]methyl]carbamate (CID 67707242) is tert-butyl N-[[[bromo-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-phenylmethoxyphosphoryl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[[bromo-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-phenylmethoxyphosphoryl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[[bromo-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-phenylmethoxyphosphoryl]methyl]carbamate is CC(C)(C)OC(=O)NCP(=O)(OCc1ccccc1)C(Br)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[[bromo-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-phenylmethoxyphosphoryl]methyl]carbamate?
The InChIKey is KTOPQHZIYCJNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN2O6P/c1-18(2,3)27-16(23)21-13-29(25,26-12-14-10-8-7-9-11-14)15(20)22-17(24)28-19(4,5)6/h7-11,15H,12-13H2,1-6H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[[[bromo-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-phenylmethoxyphosphoryl]methyl]carbamate?
tert-butyl N-[[[bromo-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-phenylmethoxyphosphoryl]methyl]carbamate has a molecular weight of 493.34 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[[bromo-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-phenylmethoxyphosphoryl]methyl]carbamate is sourced from PubChem (CID 67707242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).