tert-butyl (2R,3R)-3-(4-bromophenyl)-2-formamido-3-hydroxybutanoate

C30H40Br2N2O8 — CID 139188459

IUPACtert-butyl (2R,3R)-3-(4-bromophenyl)-2-formamido-3-hydroxybutanoate
SMILESCC(C)(C)OC(=O)[C@H](NC=O)[C@](C)(O)c1ccc(Br)cc1.CC(C)(C)OC(=O)[C@H](NC=O)[C@](C)(O)c1ccc(Br)cc1
InChIInChI=1S/2C15H20BrNO4/c2*1-14(2,3)21-13(19)12(17-9-18)15(4,20)10-5-7-11(16)8-6-10/h2*5-9,12,20H,1-4H3,(H,17,18)/t2*12-,15+/m00/s1
InChIKeyWKGWQCWITAAUGI-WLNAYVIXSA-N
MW716.46 g/mol
LogP4.23
Rot. Bonds10

About tert-butyl (2R,3R)-3-(4-bromophenyl)-2-formamido-3-hydroxybutanoate

tert-butyl (2R,3R)-3-(4-bromophenyl)-2-formamido-3-hydroxybutanoate (PubChem CID 139188459) has the molecular formula C30H40Br2N2O8 and a molecular weight of 716.46 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-(4-bromophenyl)-2-formamido-3-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-(4-bromophenyl)-2-formamido-3-hydroxybutanoate
PubChem CID139188459
Molecular FormulaC30H40Br2N2O8
Molecular Weight716.46 g/mol
Exact Mass714.12
IUPAC Nametert-butyl (2R,3R)-3-(4-bromophenyl)-2-formamido-3-hydroxybutanoate
SMILESCC(C)(C)OC(=O)[C@H](NC=O)[C@](C)(O)c1ccc(Br)cc1.CC(C)(C)OC(=O)[C@H](NC=O)[C@](C)(O)c1ccc(Br)cc1
InChIInChI=1S/2C15H20BrNO4/c2*1-14(2,3)21-13(19)12(17-9-18)15(4,20)10-5-7-11(16)8-6-10/h2*5-9,12,20H,1-4H3,(H,17,18)/t2*12-,15+/m00/s1
InChIKeyWKGWQCWITAAUGI-WLNAYVIXSA-N
XLogP4.23
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.46
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-formamido-3,3-dimethylbutanoate;ethane
CID 143783019
methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394591
(2R)-3-(4-bromophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 67986802
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
(2S)-3-amino-2-(4-bromophenyl)butan-2-ol
CID 153252372
tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate
CID 25178274
(2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 97304467
tert-butyl 2-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoate
CID 81358939
2-(4-bromophenyl)propan-2-yl N-tert-butylcarbamate
CID 174613985
ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62396402
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-(4-bromophenyl)-2-formamido-3-hydroxybutanoate?
The IUPAC name of tert-butyl (2R,3R)-3-(4-bromophenyl)-2-formamido-3-hydroxybutanoate (CID 139188459) is tert-butyl (2R,3R)-3-(4-bromophenyl)-2-formamido-3-hydroxybutanoate.
What is the SMILES notation for tert-butyl (2R,3R)-3-(4-bromophenyl)-2-formamido-3-hydroxybutanoate?
The canonical SMILES for tert-butyl (2R,3R)-3-(4-bromophenyl)-2-formamido-3-hydroxybutanoate is CC(C)(C)OC(=O)[C@H](NC=O)[C@](C)(O)c1ccc(Br)cc1.CC(C)(C)OC(=O)[C@H](NC=O)[C@](C)(O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl (2R,3R)-3-(4-bromophenyl)-2-formamido-3-hydroxybutanoate?
The InChIKey is WKGWQCWITAAUGI-WLNAYVIXSA-N. The full InChI is InChI=1S/2C15H20BrNO4/c2*1-14(2,3)21-13(19)12(17-9-18)15(4,20)10-5-7-11(16)8-6-10/h2*5-9,12,20H,1-4H3,(H,17,18)/t2*12-,15+/m00/s1.
What are the key properties of tert-butyl (2R,3R)-3-(4-bromophenyl)-2-formamido-3-hydroxybutanoate?
tert-butyl (2R,3R)-3-(4-bromophenyl)-2-formamido-3-hydroxybutanoate has a molecular weight of 716.46 g/mol, XLogP of 4.23, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-(4-bromophenyl)-2-formamido-3-hydroxybutanoate is sourced from PubChem (CID 139188459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).