tert-butyl N-[(2S,3R)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-oxooctan-2-yl]carbamate

C20H30BrNO4 — CID 11597116

IUPACtert-butyl N-[(2S,3R)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-oxooctan-2-yl]carbamate
SMILESCC(C)CC(=O)C[C@@H](O)[C@H](Cc1cccc(Br)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30BrNO4/c1-13(2)9-16(23)12-18(24)17(22-19(25)26-20(3,4)5)11-14-7-6-8-15(21)10-14/h6-8,10,13,17-18,24H,9,11-12H2,1-5H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyQGADXYNREMUPHZ-ZWKOTPCHSA-N
MW428.37 g/mol
LogP4.25
Rot. Bonds8

About tert-butyl N-[(2S,3R)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-oxooctan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-oxooctan-2-yl]carbamate (PubChem CID 11597116) has the molecular formula C20H30BrNO4 and a molecular weight of 428.37 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-oxooctan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-oxooctan-2-yl]carbamate
PubChem CID11597116
Molecular FormulaC20H30BrNO4
Molecular Weight428.37 g/mol
Exact Mass427.14
IUPAC Nametert-butyl N-[(2S,3R)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-oxooctan-2-yl]carbamate
SMILESCC(C)CC(=O)C[C@@H](O)[C@H](Cc1cccc(Br)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30BrNO4/c1-13(2)9-16(23)12-18(24)17(22-19(25)26-20(3,4)5)11-14-7-6-8-15(21)10-14/h6-8,10,13,17-18,24H,9,11-12H2,1-5H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyQGADXYNREMUPHZ-ZWKOTPCHSA-N
XLogP4.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S,3R)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-oxooctan-2-yl]carbamate with MolForge

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Related Compounds

(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178056781
tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
CID 12831198
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599
ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate
CID 11071063
tert-butyl N-[(2S,3R)-5-benzyl-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 11315041
methyl (2R)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-phenylpropanoate
CID 10672059
3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 5162034
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate
CID 107253972
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-oxooctan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-oxooctan-2-yl]carbamate (CID 11597116) is tert-butyl N-[(2S,3R)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-oxooctan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-oxooctan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-oxooctan-2-yl]carbamate is CC(C)CC(=O)C[C@@H](O)[C@H](Cc1cccc(Br)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-oxooctan-2-yl]carbamate?
The InChIKey is QGADXYNREMUPHZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H30BrNO4/c1-13(2)9-16(23)12-18(24)17(22-19(25)26-20(3,4)5)11-14-7-6-8-15(21)10-14/h6-8,10,13,17-18,24H,9,11-12H2,1-5H3,(H,22,25)/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-oxooctan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-oxooctan-2-yl]carbamate has a molecular weight of 428.37 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-oxooctan-2-yl]carbamate is sourced from PubChem (CID 11597116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).