methyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate

C17H21BrClNO5 — CID 134835900

IUPACmethyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate
SMILESCOC(=O)[C@@](Cl)(C(C)=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrClNO5/c1-10(21)17(19,14(22)24-5)13(11-6-8-12(18)9-7-11)20-15(23)25-16(2,3)4/h6-9,13H,1-5H3,(H,20,23)/t13-,17-/m1/s1
InChIKeyQTWLXZPGSNCBFK-CXAGYDPISA-N
MW434.71 g/mol
LogP3.75
Rot. Bonds5

About methyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate

methyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate (PubChem CID 134835900) has the molecular formula C17H21BrClNO5 and a molecular weight of 434.71 g/mol. Its IUPAC name is methyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate
PubChem CID134835900
Molecular FormulaC17H21BrClNO5
Molecular Weight434.71 g/mol
Exact Mass433.03
IUPAC Namemethyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate
SMILESCOC(=O)[C@@](Cl)(C(C)=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrClNO5/c1-10(21)17(19,14(22)24-5)13(11-6-8-12(18)9-7-11)20-15(23)25-16(2,3)4/h6-9,13H,1-5H3,(H,20,23)/t13-,17-/m1/s1
InChIKeyQTWLXZPGSNCBFK-CXAGYDPISA-N
XLogP3.75
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.71
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate
CID 25178274
tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
CID 170565111
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102476683
methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11266852
tert-butyl N-[(1R)-1-(4-bromophenyl)-2-(dimethylamino)-2-oxoethyl]carbamate
CID 153436928
ethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134942568
tert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate
CID 139123161
methyl (E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
CID 11625436
chloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165440520
methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 169115192

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate?
The IUPAC name of methyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate (CID 134835900) is methyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate?
The canonical SMILES for methyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate is COC(=O)[C@@](Cl)(C(C)=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of methyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate?
The InChIKey is QTWLXZPGSNCBFK-CXAGYDPISA-N. The full InChI is InChI=1S/C17H21BrClNO5/c1-10(21)17(19,14(22)24-5)13(11-6-8-12(18)9-7-11)20-15(23)25-16(2,3)4/h6-9,13H,1-5H3,(H,20,23)/t13-,17-/m1/s1.
What are the key properties of methyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate?
methyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate has a molecular weight of 434.71 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate is sourced from PubChem (CID 134835900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).