3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H17BrClNO5 — CID 170880364

IUPAC3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(Cl)cc(Br)c1O)C(=O)O
InChIInChI=1S/C14H17BrClNO5/c1-14(2,3)22-13(21)17-10(12(19)20)5-7-4-8(16)6-9(15)11(7)18/h4,6,10,18H,5H2,1-3H3,(H,17,21)(H,19,20)
InChIKeySYYBEINDXRUIGG-UHFFFAOYSA-N
MW394.65 g/mol
LogP3.33
Rot. Bonds4

About 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880364) has the molecular formula C14H17BrClNO5 and a molecular weight of 394.65 g/mol. Its IUPAC name is 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170880364
Molecular FormulaC14H17BrClNO5
Molecular Weight394.65 g/mol
Exact Mass393.00
IUPAC Name3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(Cl)cc(Br)c1O)C(=O)O
InChIInChI=1S/C14H17BrClNO5/c1-14(2,3)22-13(21)17-10(12(19)20)5-7-4-8(16)6-9(15)11(7)18/h4,6,10,18H,5H2,1-3H3,(H,17,21)(H,19,20)
InChIKeySYYBEINDXRUIGG-UHFFFAOYSA-N
XLogP3.33
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.65
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(3-bromo-5-chloro-2-hydroxyphenyl)-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

methyl (2S)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104078
3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881274
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid
CID 170880720
(2S)-3-(5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174227166
3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881315
3-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881306
(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
(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
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880364) is 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cc(Cl)cc(Br)c1O)C(=O)O.
What is the InChIKey of 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is SYYBEINDXRUIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO5/c1-14(2,3)22-13(21)17-10(12(19)20)5-7-4-8(16)6-9(15)11(7)18/h4,6,10,18H,5H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 394.65 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).