4-bromo-5-fluoro-2-iodo-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoic acid

C15H18BrFINO4S — CID 135369754

IUPAC4-bromo-5-fluoro-2-iodo-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoic acid
SMILESC[C@@H](CSc1c(Br)c(F)cc(C(=O)O)c1I)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H18BrFINO4S/c1-7(19-14(22)23-15(2,3)4)6-24-12-10(16)9(17)5-8(11(12)18)13(20)21/h5,7H,6H2,1-4H3,(H,19,22)(H,20,21)/t7-/m0/s1
InChIKeyGVOJHGWJOLQDBQ-ZETCQYMHSA-N
MW534.19 g/mol
LogP4.90
Rot. Bonds5

About 4-bromo-5-fluoro-2-iodo-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoic acid

4-bromo-5-fluoro-2-iodo-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoic acid (PubChem CID 135369754) has the molecular formula C15H18BrFINO4S and a molecular weight of 534.19 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-iodo-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-iodo-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoic acid
PubChem CID135369754
Molecular FormulaC15H18BrFINO4S
Molecular Weight534.19 g/mol
Exact Mass532.92
IUPAC Name4-bromo-5-fluoro-2-iodo-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoic acid
SMILESC[C@@H](CSc1c(Br)c(F)cc(C(=O)O)c1I)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H18BrFINO4S/c1-7(19-14(22)23-15(2,3)4)6-24-12-10(16)9(17)5-8(11(12)18)13(20)21/h5,7H,6H2,1-4H3,(H,19,22)(H,20,21)/t7-/m0/s1
InChIKeyGVOJHGWJOLQDBQ-ZETCQYMHSA-N
XLogP4.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.19
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-5-fluoro-2-iodo-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoic 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

3-(3,4-dibromo-2,5,6-trifluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142502136
tert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate
CID 130294561
2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 171463811
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid
CID 155368854
methyl 2-amino-4-bromo-5-fluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoate
CID 135369522
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150
5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid
CID 175390386
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate
CID 107247377
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-benzofuran-7-carboxylic acid
CID 174222257
tert-butyl N-[(2R)-1-(2-formamidophenyl)sulfanylpropan-2-yl]carbamate
CID 135192025

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-iodo-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoic acid?
The IUPAC name of 4-bromo-5-fluoro-2-iodo-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoic acid (CID 135369754) is 4-bromo-5-fluoro-2-iodo-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-bromo-5-fluoro-2-iodo-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoic acid?
The canonical SMILES for 4-bromo-5-fluoro-2-iodo-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoic acid is C[C@@H](CSc1c(Br)c(F)cc(C(=O)O)c1I)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-bromo-5-fluoro-2-iodo-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoic acid?
The InChIKey is GVOJHGWJOLQDBQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H18BrFINO4S/c1-7(19-14(22)23-15(2,3)4)6-24-12-10(16)9(17)5-8(11(12)18)13(20)21/h5,7H,6H2,1-4H3,(H,19,22)(H,20,21)/t7-/m0/s1.
What are the key properties of 4-bromo-5-fluoro-2-iodo-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoic acid?
4-bromo-5-fluoro-2-iodo-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoic acid has a molecular weight of 534.19 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-iodo-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoic acid is sourced from PubChem (CID 135369754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).