(2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

C18H26BrNO4 — CID 86593103

IUPAC(2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@](C)(C(=O)O)C(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C18H26BrNO4/c1-16(2,3)24-15(23)20(7)18(6,14(21)22)17(4,5)12-8-10-13(19)11-9-12/h8-11H,1-7H3,(H,21,22)/t18-/m1/s1
InChIKeyXMJHOIQAINYUDN-GOSISDBHSA-N
MW400.31 g/mol
LogP4.44
Rot. Bonds4

About (2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

(2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (PubChem CID 86593103) has the molecular formula C18H26BrNO4 and a molecular weight of 400.31 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
PubChem CID86593103
Molecular FormulaC18H26BrNO4
Molecular Weight400.31 g/mol
Exact Mass399.10
IUPAC Name(2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@](C)(C(=O)O)C(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C18H26BrNO4/c1-16(2,3)24-15(23)20(7)18(6,14(21)22)17(4,5)12-8-10-13(19)11-9-12/h8-11H,1-7H3,(H,21,22)/t18-/m1/s1
InChIKeyXMJHOIQAINYUDN-GOSISDBHSA-N
XLogP4.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 97304467
2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 103879018
tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 46868827
tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate
CID 143373859
tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate
CID 103694246
(2S)-3-(4-benzoylphenyl)-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 90761368
tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 23630653
tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate
CID 178109140
(2R)-3-(4-bromophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 67986802
tert-butyl N-(1-hydroxy-2,2-diphenylpropyl)-N-methylcarbamate
CID 67725390
[1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid
CID 67120690
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (CID 86593103) is (2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)O)C(C)(C)c1ccc(Br)cc1.
What is the InChIKey of (2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The InChIKey is XMJHOIQAINYUDN-GOSISDBHSA-N. The full InChI is InChI=1S/C18H26BrNO4/c1-16(2,3)24-15(23)20(7)18(6,14(21)22)17(4,5)12-8-10-13(19)11-9-12/h8-11H,1-7H3,(H,21,22)/t18-/m1/s1.
What are the key properties of (2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
(2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid has a molecular weight of 400.31 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is sourced from PubChem (CID 86593103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).