3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-(prop-2-enoxycarbonylamino)propanoic acid

C13H12BrF2NO5 — CID 167729886

IUPAC3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)NC(Cc1cc(Br)c(O)c(F)c1F)C(=O)O
InChIInChI=1S/C13H12BrF2NO5/c1-2-3-22-13(21)17-8(12(19)20)5-6-4-7(14)11(18)10(16)9(6)15/h2,4,8,18H,1,3,5H2,(H,17,21)(H,19,20)
InChIKeyHSPSANOSJRHOSF-UHFFFAOYSA-N
MW380.14 g/mol
LogP2.34
Rot. Bonds6

About 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-(prop-2-enoxycarbonylamino)propanoic acid

3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-(prop-2-enoxycarbonylamino)propanoic acid (PubChem CID 167729886) has the molecular formula C13H12BrF2NO5 and a molecular weight of 380.14 g/mol. Its IUPAC name is 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-(prop-2-enoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-(prop-2-enoxycarbonylamino)propanoic acid
PubChem CID167729886
Molecular FormulaC13H12BrF2NO5
Molecular Weight380.14 g/mol
Exact Mass378.99
IUPAC Name3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)NC(Cc1cc(Br)c(O)c(F)c1F)C(=O)O
InChIInChI=1S/C13H12BrF2NO5/c1-2-3-22-13(21)17-8(12(19)20)5-6-4-7(14)11(18)10(16)9(6)15/h2,4,8,18H,1,3,5H2,(H,17,21)(H,19,20)
InChIKeyHSPSANOSJRHOSF-UHFFFAOYSA-N
XLogP2.34
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.14
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117475605
2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 136574243
3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 167733017
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881315
(2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 103845923
(2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 7408759
(2R)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 7015060
3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880364
3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881274
(2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 167733808
4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 59065081

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-(prop-2-enoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-(prop-2-enoxycarbonylamino)propanoic acid (CID 167729886) is 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-(prop-2-enoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-(prop-2-enoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-(prop-2-enoxycarbonylamino)propanoic acid is C=CCOC(=O)NC(Cc1cc(Br)c(O)c(F)c1F)C(=O)O.
What is the InChIKey of 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-(prop-2-enoxycarbonylamino)propanoic acid?
The InChIKey is HSPSANOSJRHOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NO5/c1-2-3-22-13(21)17-8(12(19)20)5-6-4-7(14)11(18)10(16)9(6)15/h2,4,8,18H,1,3,5H2,(H,17,21)(H,19,20).
What are the key properties of 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-(prop-2-enoxycarbonylamino)propanoic acid?
3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-(prop-2-enoxycarbonylamino)propanoic acid has a molecular weight of 380.14 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-(prop-2-enoxycarbonylamino)propanoic acid is sourced from PubChem (CID 167729886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).