methyl (2R,3S)-2-[[(2S)-2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-methylpentanoate

C25H28BrNO8 — CID 126480033

IUPACmethyl (2R,3S)-2-[[(2S)-2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)OC1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1)C(=O)OC
InChIInChI=1S/C25H28BrNO8/c1-6-13(2)20(24(29)33-5)27-25(30)35-23-21(28)16-12-15(31-3)8-10-18(16)34-22(23)14-7-9-19(32-4)17(26)11-14/h7-13,20,22-23H,6H2,1-5H3,(H,27,30)/t13-,20+,22-,23?/m0/s1
InChIKeyOVKITHQFXXXPJK-NPVTXPECSA-N
MW550.40 g/mol
LogP4.47
Rot. Bonds8

About methyl (2R,3S)-2-[[(2S)-2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-methylpentanoate

methyl (2R,3S)-2-[[(2S)-2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-methylpentanoate (PubChem CID 126480033) has the molecular formula C25H28BrNO8 and a molecular weight of 550.40 g/mol. Its IUPAC name is methyl (2R,3S)-2-[[(2S)-2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[[(2S)-2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-methylpentanoate
PubChem CID126480033
Molecular FormulaC25H28BrNO8
Molecular Weight550.40 g/mol
Exact Mass549.10
IUPAC Namemethyl (2R,3S)-2-[[(2S)-2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)OC1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1)C(=O)OC
InChIInChI=1S/C25H28BrNO8/c1-6-13(2)20(24(29)33-5)27-25(30)35-23-21(28)16-12-15(31-3)8-10-18(16)34-22(23)14-7-9-19(32-4)17(26)11-14/h7-13,20,22-23H,6H2,1-5H3,(H,27,30)/t13-,20+,22-,23?/m0/s1
InChIKeyOVKITHQFXXXPJK-NPVTXPECSA-N
XLogP4.47
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2R,3S)-2-[[(2S)-2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-(4-fluorophenyl)sulfonylcarbamate
CID 85037252
ethyl 2-[[(2S)-6-methoxy-2-(3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]acetate
CID 126480035
[(2R,3R)-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14539349
methyl (2S)-2-[[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 126480029
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate
CID 59949573
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 9203537
methyl 2-(3-methoxyanilino)-3-methylpentanoate
CID 61319353
2-(2-bromo-4-methoxyphenoxy)-N-butan-2-ylpropanamide
CID 104704703
2-chloro-5-methoxy-1-benzofuran-3-one
CID 46187269
methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate
CID 944653
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[[(2S)-2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-methylpentanoate?
The IUPAC name of methyl (2R,3S)-2-[[(2S)-2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-methylpentanoate (CID 126480033) is methyl (2R,3S)-2-[[(2S)-2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-methylpentanoate.
What is the SMILES notation for methyl (2R,3S)-2-[[(2S)-2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-methylpentanoate?
The canonical SMILES for methyl (2R,3S)-2-[[(2S)-2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-methylpentanoate is CC[C@H](C)[C@@H](NC(=O)OC1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-2-[[(2S)-2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-methylpentanoate?
The InChIKey is OVKITHQFXXXPJK-NPVTXPECSA-N. The full InChI is InChI=1S/C25H28BrNO8/c1-6-13(2)20(24(29)33-5)27-25(30)35-23-21(28)16-12-15(31-3)8-10-18(16)34-22(23)14-7-9-19(32-4)17(26)11-14/h7-13,20,22-23H,6H2,1-5H3,(H,27,30)/t13-,20+,22-,23?/m0/s1.
What are the key properties of methyl (2R,3S)-2-[[(2S)-2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-methylpentanoate?
methyl (2R,3S)-2-[[(2S)-2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-methylpentanoate has a molecular weight of 550.40 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[[(2S)-2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-methylpentanoate is sourced from PubChem (CID 126480033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).