methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C28H29BrN2O4 — CID 102173113

IUPACmethyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C28H29BrN2O4/c1-28(2,3)35-27(33)31-24(21-15-17-22(29)18-16-21)25(26(32)34-4)30-23(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,24-25H,1-4H3,(H,31,33)/t24-,25+/m0/s1
InChIKeyPYQNBTZSKPALFB-LOSJGSFVSA-N
MW537.45 g/mol
LogP6.09
Rot. Bonds7

About methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 102173113) has the molecular formula C28H29BrN2O4 and a molecular weight of 537.45 g/mol. Its IUPAC name is methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID102173113
Molecular FormulaC28H29BrN2O4
Molecular Weight537.45 g/mol
Exact Mass536.13
IUPAC Namemethyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C28H29BrN2O4/c1-28(2,3)35-27(33)31-24(21-15-17-22(29)18-16-21)25(26(32)34-4)30-23(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,24-25H,1-4H3,(H,31,33)/t24-,25+/m0/s1
InChIKeyPYQNBTZSKPALFB-LOSJGSFVSA-N
XLogP6.09
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.45
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135065775
methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoate
CID 102173114
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate
CID 178139037
tert-butyl N-[5-(4-bromophenyl)-2-methyl-3-oxo-1-phenylpentyl]carbamate
CID 10310434
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate
CID 27001668
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 169115192
tert-butyl 2-(fluoren-9-ylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 58202499

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 102173113) is methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is PYQNBTZSKPALFB-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H29BrN2O4/c1-28(2,3)35-27(33)31-24(21-15-17-22(29)18-16-21)25(26(32)34-4)30-23(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,24-25H,1-4H3,(H,31,33)/t24-,25+/m0/s1.
What are the key properties of methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 537.45 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 102173113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).