[(3S)-1-(4-bromophenyl)-4-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl] formate

C22H24BrNO6 — CID 173429430

IUPAC[(3S)-1-(4-bromophenyl)-4-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl] formate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C(OC=O)c1ccc(Br)cc1
InChIInChI=1S/C22H24BrNO6/c1-22(2,3)30-21(28)24-18(12-14-4-10-17(26)11-5-14)19(27)20(29-13-25)15-6-8-16(23)9-7-15/h4-11,13,18,20,26H,12H2,1-3H3,(H,24,28)/t18-,20?/m0/s1
InChIKeyBNWBOEBHGABODI-LROBGIAVSA-N
MW478.34 g/mol
LogP4.07
Rot. Bonds8

About [(3S)-1-(4-bromophenyl)-4-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl] formate

[(3S)-1-(4-bromophenyl)-4-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl] formate (PubChem CID 173429430) has the molecular formula C22H24BrNO6 and a molecular weight of 478.34 g/mol. Its IUPAC name is [(3S)-1-(4-bromophenyl)-4-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl] formate.

Molecular Properties

Compound Name[(3S)-1-(4-bromophenyl)-4-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl] formate
PubChem CID173429430
Molecular FormulaC22H24BrNO6
Molecular Weight478.34 g/mol
Exact Mass477.08
IUPAC Name[(3S)-1-(4-bromophenyl)-4-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl] formate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C(OC=O)c1ccc(Br)cc1
InChIInChI=1S/C22H24BrNO6/c1-22(2,3)30-21(28)24-18(12-14-4-10-17(26)11-5-14)19(27)20(29-13-25)15-6-8-16(23)9-7-15/h4-11,13,18,20,26H,12H2,1-3H3,(H,24,28)/t18-,20?/m0/s1
InChIKeyBNWBOEBHGABODI-LROBGIAVSA-N
XLogP4.07
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate
CID 66863791
tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 72983624
tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056743
methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10871564
benzhydryl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560579
dicyclopropylmethyl (2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71146931
fluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175852016
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]propanoate
CID 100959172
tert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate
CID 91063952
benzyl (2R)-3-bromo-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 101255341
3-[4-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103841364

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-bromophenyl)-4-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl] formate?
The IUPAC name of [(3S)-1-(4-bromophenyl)-4-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl] formate (CID 173429430) is [(3S)-1-(4-bromophenyl)-4-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl] formate.
What is the SMILES notation for [(3S)-1-(4-bromophenyl)-4-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl] formate?
The canonical SMILES for [(3S)-1-(4-bromophenyl)-4-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl] formate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C(OC=O)c1ccc(Br)cc1.
What is the InChIKey of [(3S)-1-(4-bromophenyl)-4-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl] formate?
The InChIKey is BNWBOEBHGABODI-LROBGIAVSA-N. The full InChI is InChI=1S/C22H24BrNO6/c1-22(2,3)30-21(28)24-18(12-14-4-10-17(26)11-5-14)19(27)20(29-13-25)15-6-8-16(23)9-7-15/h4-11,13,18,20,26H,12H2,1-3H3,(H,24,28)/t18-,20?/m0/s1.
What are the key properties of [(3S)-1-(4-bromophenyl)-4-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl] formate?
[(3S)-1-(4-bromophenyl)-4-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl] formate has a molecular weight of 478.34 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-bromophenyl)-4-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl] formate is sourced from PubChem (CID 173429430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).