methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate

C17H25BrN2O4 — CID 169115192

IUPACmethyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
SMILESCOC(=O)C(NC[C@@H](C)NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C17H25BrN2O4/c1-11(20-16(22)24-17(2,3)4)10-19-14(15(21)23-5)12-6-8-13(18)9-7-12/h6-9,11,14,19H,10H2,1-5H3,(H,20,22)/t11-,14?/m1/s1
InChIKeyMSKKQNMRGUKUGN-YNODCEANSA-N
MW401.30 g/mol
LogP3.17
Rot. Bonds6

About methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate

methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate (PubChem CID 169115192) has the molecular formula C17H25BrN2O4 and a molecular weight of 401.30 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
PubChem CID169115192
Molecular FormulaC17H25BrN2O4
Molecular Weight401.30 g/mol
Exact Mass400.10
IUPAC Namemethyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
SMILESCOC(=O)C(NC[C@@H](C)NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C17H25BrN2O4/c1-11(20-16(22)24-17(2,3)4)10-19-14(15(21)23-5)12-6-8-13(18)9-7-12/h6-9,11,14,19H,10H2,1-5H3,(H,20,22)/t11-,14?/m1/s1
InChIKeyMSKKQNMRGUKUGN-YNODCEANSA-N
XLogP3.17
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate with MolForge

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Related Compounds

methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 169115979
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate
CID 139369687
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[(1R)-1-(4-bromophenyl)-2-(dimethylamino)-2-oxoethyl]carbamate
CID 153436928
methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132522481
tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
CID 170565111
methyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 163290959
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)acetate
CID 46184727
tert-butyl N-[1-(1-methoxypropan-2-ylamino)propan-2-yl]carbamate
CID 107247678
tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate
CID 122432663
methyl (E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
CID 11625436

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate?
The IUPAC name of methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate (CID 169115192) is methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate?
The canonical SMILES for methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate is COC(=O)C(NC[C@@H](C)NC(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate?
The InChIKey is MSKKQNMRGUKUGN-YNODCEANSA-N. The full InChI is InChI=1S/C17H25BrN2O4/c1-11(20-16(22)24-17(2,3)4)10-19-14(15(21)23-5)12-6-8-13(18)9-7-12/h6-9,11,14,19H,10H2,1-5H3,(H,20,22)/t11-,14?/m1/s1.
What are the key properties of methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate?
methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate has a molecular weight of 401.30 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate is sourced from PubChem (CID 169115192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).