(2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C22H24BrNO7 — CID 22811500

IUPAC(2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OCc1ccccc1Br)[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H24BrNO7/c1-22(2,3)31-21(29)24(20(28)30-13-15-6-4-5-7-17(15)23)18(19(26)27)12-14-8-10-16(25)11-9-14/h4-11,18,25H,12-13H2,1-3H3,(H,26,27)/t18-/m0/s1
InChIKeyZIKDFIJDZFHSOQ-SFHVURJKSA-N
MW494.34 g/mol
LogP4.72
Rot. Bonds6

About (2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 22811500) has the molecular formula C22H24BrNO7 and a molecular weight of 494.34 g/mol. Its IUPAC name is (2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID22811500
Molecular FormulaC22H24BrNO7
Molecular Weight494.34 g/mol
Exact Mass493.07
IUPAC Name(2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OCc1ccccc1Br)[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H24BrNO7/c1-22(2,3)31-21(29)24(20(28)30-13-15-6-4-5-7-17(15)23)18(19(26)27)12-14-8-10-16(25)11-9-14/h4-11,18,25H,12-13H2,1-3H3,(H,26,27)/t18-/m0/s1
InChIKeyZIKDFIJDZFHSOQ-SFHVURJKSA-N
XLogP4.72
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 175093928
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 174758174
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
benzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 99658366
methyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 67061078
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
[2-(benzylamino)acetyl] (2R)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 154363417

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 22811500) is (2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)(C)OC(=O)N(C(=O)OCc1ccccc1Br)[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is ZIKDFIJDZFHSOQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24BrNO7/c1-22(2,3)31-21(29)24(20(28)30-13-15-6-4-5-7-17(15)23)18(19(26)27)12-14-8-10-16(25)11-9-14/h4-11,18,25H,12-13H2,1-3H3,(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 494.34 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 22811500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).