3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C17H17Cl2NO6 — CID 170880363

IUPAC3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1coc2c(Cl)cc(Cl)cc2c1=O)C(=O)O
InChIInChI=1S/C17H17Cl2NO6/c1-17(2,3)26-16(24)20-12(15(22)23)4-8-7-25-14-10(13(8)21)5-9(18)6-11(14)19/h5-7,12H,4H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyQEDQSMUDUDSYON-UHFFFAOYSA-N
MW402.23 g/mol
LogP3.62
Rot. Bonds4

About 3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880363) has the molecular formula C17H17Cl2NO6 and a molecular weight of 402.23 g/mol. Its IUPAC name is 3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170880363
Molecular FormulaC17H17Cl2NO6
Molecular Weight402.23 g/mol
Exact Mass401.04
IUPAC Name3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1coc2c(Cl)cc(Cl)cc2c1=O)C(=O)O
InChIInChI=1S/C17H17Cl2NO6/c1-17(2,3)26-16(24)20-12(15(22)23)4-8-7-25-14-10(13(8)21)5-9(18)6-11(14)19/h5-7,12H,4H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyQEDQSMUDUDSYON-UHFFFAOYSA-N
XLogP3.62
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid 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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid
CID 170880720
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881286
3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880364
(2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 137346732
(2R)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68802948
3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142317169
3-(6-chloro-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880346
(2S)-3-(5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174227166
3-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881306
3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881274
(2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168737477

Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880363) is 3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1coc2c(Cl)cc(Cl)cc2c1=O)C(=O)O.
What is the InChIKey of 3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is QEDQSMUDUDSYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO6/c1-17(2,3)26-16(24)20-12(15(22)23)4-8-7-25-14-10(13(8)21)5-9(18)6-11(14)19/h5-7,12H,4H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of 3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 402.23 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).